4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C23H21ClF6N6 — CID 58972710

IUPAC4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)c(Cl)c3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C23H21ClF6N6/c1-35(2)21-33-18-8-11-36(20-16(23(28,29)30)4-3-9-31-20)10-7-14(18)19(34-21)32-13-5-6-15(17(24)12-13)22(25,26)27/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,32,33,34)
InChIKeyUVMVELIEPPDUAU-UHFFFAOYSA-N
MW530.90 g/mol
LogP5.98
Rot. Bonds4

About 4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 58972710) has the molecular formula C23H21ClF6N6 and a molecular weight of 530.90 g/mol. Its IUPAC name is 4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID58972710
Molecular FormulaC23H21ClF6N6
Molecular Weight530.90 g/mol
Exact Mass530.14
IUPAC Name4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)c(Cl)c3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C23H21ClF6N6/c1-35(2)21-33-18-8-11-36(20-16(23(28,29)30)4-3-9-31-20)10-7-14(18)19(34-21)32-13-5-6-15(17(24)12-13)22(25,26)27/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,32,33,34)
InChIKeyUVMVELIEPPDUAU-UHFFFAOYSA-N
XLogP5.98
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.90
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Related Compounds

N-(3-Chloro-4-(((2-(methylamino)-6-(pyridin-2-yl)pyrimidin-4-yl)amino)methyl)phenyl)methanesulfonamide
CID 91826086
Cgp-60474
CID 644215
Jnj-38893777
CID 16742146
(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
4-N-[(2,4-dichlorophenyl)methyl]-2-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 86277841
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24783142
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[5-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725966
4-N-(3-chlorophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328070
Pyrazine-Pyridine Biheteroaryl 40
CID 5330369

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 58972710) is 4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is CN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)c(Cl)c3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is UVMVELIEPPDUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF6N6/c1-35(2)21-33-18-8-11-36(20-16(23(28,29)30)4-3-9-31-20)10-7-14(18)19(34-21)32-13-5-6-15(17(24)12-13)22(25,26)27/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,32,33,34).
What are the key properties of 4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 530.90 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N,2-N-dimethyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 58972710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).