2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide

C31H32Cl2F2N8O4 — CID 11628984

IUPAC2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
SMILESCc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1.O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C17H14Cl2F2N2O3.C14H18N6O/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9;1-9-3-2-4-10(7-9)19-13-11(12(16)21)8-18-14(20-13)17-6-5-15/h3-7,9,17H,1-2,8H2,(H,22,23,24);2-4,7-8H,5-6,15H2,1H3,(H2,16,21)(H2,17,18,19,20)
InChIKeyRPNWQIWSVKKMCV-UHFFFAOYSA-N
MW689.55 g/mol
LogP6.03
Rot. Bonds13

About 2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide

2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide (PubChem CID 11628984) has the molecular formula C31H32Cl2F2N8O4 and a molecular weight of 689.55 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound Name2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
PubChem CID11628984
Molecular FormulaC31H32Cl2F2N8O4
Molecular Weight689.55 g/mol
Exact Mass688.19
IUPAC Name2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
SMILESCc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1.O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C17H14Cl2F2N2O3.C14H18N6O/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9;1-9-3-2-4-10(7-9)19-13-11(12(16)21)8-18-14(20-13)17-6-5-15/h3-7,9,17H,1-2,8H2,(H,22,23,24);2-4,7-8H,5-6,15H2,1H3,(H2,16,21)(H2,17,18,19,20)
InChIKeyRPNWQIWSVKKMCV-UHFFFAOYSA-N
XLogP6.03
TPSA179.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.55
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(pyrimidin-4-yl)piperidin-4-yl]methyl}benzamide
CID 11156562
N-{[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl}-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11249816
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(pyrimidin-5-yl)piperidin-4-yl]methyl}benzamide
CID 11466448
N-(3,5-dichloropyridin-4-yl)-4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592636
2-(3-amino-4-methylanilino)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
CID 127031431
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415504
tert-butyl N-[3,5-dichloro-4-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]-2-pyridinyl]carbamate
CID 155931148
3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-2-yl)-4-(difluoromethoxy)benzamide
CID 21082886
N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]pyridin-2-yl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 59548765
N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
CID 69063619
N-(2,6-dichlorophenyl)-4-[4-(diethylcarbamoyl)-2-methoxyphenoxy]-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
CID 69066958
N-(4-chloro-3-fluorophenyl)-2-[20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide
CID 73602828

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide?
The IUPAC name of 2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide (CID 11628984) is 2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide.
What is the SMILES notation for 2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide?
The canonical SMILES for 2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide is Cc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1.O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.
What is the InChIKey of 2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide?
The InChIKey is RPNWQIWSVKKMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2N2O3.C14H18N6O/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9;1-9-3-2-4-10(7-9)19-13-11(12(16)21)8-18-14(20-13)17-6-5-15/h3-7,9,17H,1-2,8H2,(H,22,23,24);2-4,7-8H,5-6,15H2,1H3,(H2,16,21)(H2,17,18,19,20).
What are the key properties of 2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide?
2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide has a molecular weight of 689.55 g/mol, XLogP of 6.03, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 11628984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).