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

C21H18F6N6 — CID 87632736

IUPAC5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc(N)c2c(n1)CCN(c1ncccc1C(F)(F)F)CC2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F6N6/c22-20(23,24)12-5-3-11(4-6-12)13-10-33(18-14(21(25,26)27)2-1-8-30-18)9-7-15-16(13)17(28)32-19(29)31-15/h1-6,8,13H,7,9-10H2,(H4,28,29,31,32)
InChIKeyWCIYIXJRPMVSCO-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.27
Rot. Bonds2

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

5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 87632736) has the molecular formula C21H18F6N6 and a molecular weight of 468.41 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID87632736
Molecular FormulaC21H18F6N6
Molecular Weight468.41 g/mol
Exact Mass468.15
IUPAC Name5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc(N)c2c(n1)CCN(c1ncccc1C(F)(F)F)CC2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F6N6/c22-20(23,24)12-5-3-11(4-6-12)13-10-33(18-14(21(25,26)27)2-1-8-30-18)9-7-15-16(13)17(28)32-19(29)31-15/h1-6,8,13H,7,9-10H2,(H4,28,29,31,32)
InChIKeyWCIYIXJRPMVSCO-UHFFFAOYSA-N
XLogP4.27
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Azd-3839
CID 46202416
Ngd-8243
CID 11247522
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
Mln0905
CID 46235922
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
N-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yl)quinolin-7-amine
CID 10248318
N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
Pik-iii
CID 67983123
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
(NE)-N-[(7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine
CID 46937132
4-(4-Phenylphenyl)pyrimidine
CID 817541

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 87632736) is 5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is Nc1nc(N)c2c(n1)CCN(c1ncccc1C(F)(F)F)CC2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is WCIYIXJRPMVSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N6/c22-20(23,24)12-5-3-11(4-6-12)13-10-33(18-14(21(25,26)27)2-1-8-30-18)9-7-15-16(13)17(28)32-19(29)31-15/h1-6,8,13H,7,9-10H2,(H4,28,29,31,32).
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 468.41 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 87632736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).