N,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C18H30N4O — CID 50975729

IUPACN,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(N(C)CCCC3CCCO3)n1)CCN(C)CC2
InChIInChI=1S/C18H30N4O/c1-14-19-17-9-12-21(2)11-8-16(17)18(20-14)22(3)10-4-6-15-7-5-13-23-15/h15H,4-13H2,1-3H3
InChIKeyXKNMRHFGYIRRQG-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.21
Rot. Bonds5

About N,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 50975729) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is N,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID50975729
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC NameN,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(N(C)CCCC3CCCO3)n1)CCN(C)CC2
InChIInChI=1S/C18H30N4O/c1-14-19-17-9-12-21(2)11-8-16(17)18(20-14)22(3)10-4-6-15-7-5-13-23-15/h15H,4-13H2,1-3H3
InChIKeyXKNMRHFGYIRRQG-UHFFFAOYSA-N
XLogP2.21
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 50975729) is N,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(N(C)CCCC3CCCO3)n1)CCN(C)CC2.
What is the InChIKey of N,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is XKNMRHFGYIRRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-14-19-17-9-12-21(2)11-8-16(17)18(20-14)22(3)10-4-6-15-7-5-13-23-15/h15H,4-13H2,1-3H3.
What are the key properties of N,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 318.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,7-trimethyl-N-[3-(oxolan-2-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 50975729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).