2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C19H25FN4 — CID 145481605

IUPAC2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC1=CCC(Cc2nc3c(c(N4CCCC4)n2)CCNCC3)C=C1
InChIInChI=1S/C19H25FN4/c20-15-5-3-14(4-6-15)13-18-22-17-8-10-21-9-7-16(17)19(23-18)24-11-1-2-12-24/h3,5-6,14,21H,1-2,4,7-13H2
InChIKeyIJPFSVWNOLLRCE-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.74
Rot. Bonds3

About 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 145481605) has the molecular formula C19H25FN4 and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID145481605
Molecular FormulaC19H25FN4
Molecular Weight328.44 g/mol
Exact Mass328.21
IUPAC Name2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC1=CCC(Cc2nc3c(c(N4CCCC4)n2)CCNCC3)C=C1
InChIInChI=1S/C19H25FN4/c20-15-5-3-14(4-6-15)13-18-22-17-8-10-21-9-7-16(17)19(23-18)24-11-1-2-12-24/h3,5-6,14,21H,1-2,4,7-13H2
InChIKeyIJPFSVWNOLLRCE-UHFFFAOYSA-N
XLogP2.74
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine with MolForge

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Related Compounds

2-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 25071230
PF-04479745
CID 90644511
5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 135271008
4-N-butyl-5-[3-(diethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 135271022
4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 135271038
N,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
CID 73350529
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56884354
N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56896684
1-(3-{[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}propyl)-6-methylpyridin-2(1H)-one
CID 56905757
1-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanamine
CID 56906575
(9R)-2-benzyl-N,9-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 90644512
1-(2-Methyl-6-piperidin-4-ylpyrimidin-4-yl)azepane
CID 56722811

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 145481605) is 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is FC1=CCC(Cc2nc3c(c(N4CCCC4)n2)CCNCC3)C=C1.
What is the InChIKey of 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is IJPFSVWNOLLRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4/c20-15-5-3-14(4-6-15)13-18-22-17-8-10-21-9-7-16(17)19(23-18)24-11-1-2-12-24/h3,5-6,14,21H,1-2,4,7-13H2.
What are the key properties of 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 328.44 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 145481605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).