2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide

C21H21Cl2N5O2 — CID 91126087

IUPAC2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(CNCCc3cc(Cl)c(O)c(Cl)c3)ncc2C(N)=O)c1
InChIInChI=1S/C21H21Cl2N5O2/c1-12-3-2-4-14(7-12)27-21-15(20(24)30)10-26-18(28-21)11-25-6-5-13-8-16(22)19(29)17(23)9-13/h2-4,7-10,25,29H,5-6,11H2,1H3,(H2,24,30)(H,26,27,28)
InChIKeySJDNJZSOGUQFFE-UHFFFAOYSA-N
MW446.34 g/mol
LogP3.97
Rot. Bonds8

About 2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide

2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide (PubChem CID 91126087) has the molecular formula C21H21Cl2N5O2 and a molecular weight of 446.34 g/mol. Its IUPAC name is 2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide
PubChem CID91126087
Molecular FormulaC21H21Cl2N5O2
Molecular Weight446.34 g/mol
Exact Mass445.11
IUPAC Name2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(CNCCc3cc(Cl)c(O)c(Cl)c3)ncc2C(N)=O)c1
InChIInChI=1S/C21H21Cl2N5O2/c1-12-3-2-4-14(7-12)27-21-15(20(24)30)10-26-18(28-21)11-25-6-5-13-8-16(22)19(29)17(23)9-13/h2-4,7-10,25,29H,5-6,11H2,1H3,(H2,24,30)(H,26,27,28)
InChIKeySJDNJZSOGUQFFE-UHFFFAOYSA-N
XLogP3.97
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67477026
2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 44540634
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
2-(4-imino-1-pyridinyl)-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 70657945
2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 18460850
5-carbamoyl-2-methyl-6-(3-methylanilino)pyridine-3-carboxylic acid
CID 3077601
2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 70657979
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide
CID 143890464
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791
ethyl 2-chloro-4-(3-hydroxyanilino)pyrimidine-5-carboxylate
CID 22061051

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide (CID 91126087) is 2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide is Cc1cccc(Nc2nc(CNCCc3cc(Cl)c(O)c(Cl)c3)ncc2C(N)=O)c1.
What is the InChIKey of 2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is SJDNJZSOGUQFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2/c1-12-3-2-4-14(7-12)27-21-15(20(24)30)10-26-18(28-21)11-25-6-5-13-8-16(22)19(29)17(23)9-13/h2-4,7-10,25,29H,5-6,11H2,1H3,(H2,24,30)(H,26,27,28).
What are the key properties of 2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide?
2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 446.34 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dichloro-4-hydroxyphenyl)ethylamino]methyl]-4-(3-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 91126087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).