2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C20H26N4O — CID 59312322

IUPAC2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc(Cc2nc3c(c(NCC4CCCO4)n2)CCNCC3)cc1
InChIInChI=1S/C20H26N4O/c1-2-5-15(6-3-1)13-19-23-18-9-11-21-10-8-17(18)20(24-19)22-14-16-7-4-12-25-16/h1-3,5-6,16,21H,4,7-14H2,(H,22,23,24)
InChIKeyIKRMNPOMVOVPRO-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.35
Rot. Bonds5

About 2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 59312322) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID59312322
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc(Cc2nc3c(c(NCC4CCCO4)n2)CCNCC3)cc1
InChIInChI=1S/C20H26N4O/c1-2-5-15(6-3-1)13-19-23-18-9-11-21-10-8-17(18)20(24-19)22-14-16-7-4-12-25-16/h1-3,5-6,16,21H,4,7-14H2,(H,22,23,24)
InChIKeyIKRMNPOMVOVPRO-UHFFFAOYSA-N
XLogP2.35
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
CID 67097794
N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 95111490
N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 46985591
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95046220
N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 50959211
[1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol
CID 25070913
2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
CID 142784343
N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide
CID 3421168
3-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 62254757
4-chloro-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 117101118
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(oxolan-2-yl)ethanamine
CID 61039973
5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[(2S)-oxan-2-yl]methyl]pyridin-2-amine
CID 42591956

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 59312322) is 2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is c1ccc(Cc2nc3c(c(NCC4CCCO4)n2)CCNCC3)cc1.
What is the InChIKey of 2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is IKRMNPOMVOVPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-2-5-15(6-3-1)13-19-23-18-9-11-21-10-8-17(18)20(24-19)22-14-16-7-4-12-25-16/h1-3,5-6,16,21H,4,7-14H2,(H,22,23,24).
What are the key properties of 2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 338.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 59312322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).