4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine

C20H26N4O2 — CID 56897052

IUPAC4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine
SMILESc1coc(-c2nc3c(c(N4CCOCC4)n2)CCN(CC2CC2)CC3)c1
InChIInChI=1S/C20H26N4O2/c1-2-18(26-11-1)19-21-17-6-8-23(14-15-3-4-15)7-5-16(17)20(22-19)24-9-12-25-13-10-24/h1-2,11,15H,3-10,12-14H2
InChIKeyPHCOYMKKGQTRQF-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.38
Rot. Bonds4

About 4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine

4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine (PubChem CID 56897052) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine.

Molecular Properties

Compound Name4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine
PubChem CID56897052
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine
SMILESc1coc(-c2nc3c(c(N4CCOCC4)n2)CCN(CC2CC2)CC3)c1
InChIInChI=1S/C20H26N4O2/c1-2-18(26-11-1)19-21-17-6-8-23(14-15-3-4-15)7-5-16(17)20(22-19)24-9-12-25-13-10-24/h1-2,11,15H,3-10,12-14H2
InChIKeyPHCOYMKKGQTRQF-UHFFFAOYSA-N
XLogP2.38
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine?
The IUPAC name of 4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine (CID 56897052) is 4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine.
What is the SMILES notation for 4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine?
The canonical SMILES for 4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine is c1coc(-c2nc3c(c(N4CCOCC4)n2)CCN(CC2CC2)CC3)c1.
What is the InChIKey of 4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine?
The InChIKey is PHCOYMKKGQTRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-2-18(26-11-1)19-21-17-6-8-23(14-15-3-4-15)7-5-16(17)20(22-19)24-9-12-25-13-10-24/h1-2,11,15H,3-10,12-14H2.
What are the key properties of 4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine?
4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine has a molecular weight of 354.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine is sourced from PubChem (CID 56897052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).