4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine

C20H31N5O — CID 56907122

IUPAC4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine
SMILESC1CCC(c2nc3c(c(N4CC(N5CCOCC5)C4)n2)CCNCC3)C1
InChIInChI=1S/C20H31N5O/c1-2-4-15(3-1)19-22-18-6-8-21-7-5-17(18)20(23-19)25-13-16(14-25)24-9-11-26-12-10-24/h15-16,21H,1-14H2
InChIKeyNXXBKRZLGYYCBS-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.34
Rot. Bonds3

About 4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine

4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine (PubChem CID 56907122) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine.

Molecular Properties

Compound Name4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine
PubChem CID56907122
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine
SMILESC1CCC(c2nc3c(c(N4CC(N5CCOCC5)C4)n2)CCNCC3)C1
InChIInChI=1S/C20H31N5O/c1-2-4-15(3-1)19-22-18-6-8-21-7-5-17(18)20(23-19)25-13-16(14-25)24-9-11-26-12-10-24/h15-16,21H,1-14H2
InChIKeyNXXBKRZLGYYCBS-UHFFFAOYSA-N
XLogP1.34
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine?
The IUPAC name of 4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine (CID 56907122) is 4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine.
What is the SMILES notation for 4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine?
The canonical SMILES for 4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine is C1CCC(c2nc3c(c(N4CC(N5CCOCC5)C4)n2)CCNCC3)C1.
What is the InChIKey of 4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine?
The InChIKey is NXXBKRZLGYYCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-2-4-15(3-1)19-22-18-6-8-21-7-5-17(18)20(23-19)25-13-16(14-25)24-9-11-26-12-10-24/h15-16,21H,1-14H2.
What are the key properties of 4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine?
4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine has a molecular weight of 357.50 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)azetidin-3-yl]morpholine is sourced from PubChem (CID 56907122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).