4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C18H30N6O — CID 56892973

IUPAC4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCC3(N4CCOCC4)CCCC3)n1)CCNCC2
InChIInChI=1S/C18H30N6O/c19-17-22-15-4-8-20-7-3-14(15)16(23-17)21-13-18(5-1-2-6-18)24-9-11-25-12-10-24/h20H,1-13H2,(H3,19,21,22,23)
InChIKeyWQQYGCKPBPXVQK-UHFFFAOYSA-N
MW346.48 g/mol
LogP0.80
Rot. Bonds4

About 4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56892973) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56892973
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(NCC3(N4CCOCC4)CCCC3)n1)CCNCC2
InChIInChI=1S/C18H30N6O/c19-17-22-15-4-8-20-7-3-14(15)16(23-17)21-13-18(5-1-2-6-18)24-9-11-25-12-10-24/h20H,1-13H2,(H3,19,21,22,23)
InChIKeyWQQYGCKPBPXVQK-UHFFFAOYSA-N
XLogP0.80
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56892973) is 4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(NCC3(N4CCOCC4)CCCC3)n1)CCNCC2.
What is the InChIKey of 4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is WQQYGCKPBPXVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c19-17-22-15-4-8-20-7-3-14(15)16(23-17)21-13-18(5-1-2-6-18)24-9-11-25-12-10-24/h20H,1-13H2,(H3,19,21,22,23).
What are the key properties of 4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 346.48 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56892973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).