1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one

C19H25N5O2 — CID 131686532

IUPAC1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one
SMILESO=C(CCc1ccc[nH]1)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C19H25N5O2/c25-18(4-3-15-2-1-7-20-15)23-8-5-16-17(6-9-23)21-14-22-19(16)24-10-12-26-13-11-24/h1-2,7,14,20H,3-6,8-13H2
InChIKeyUSWBEAQRGVDBCR-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.20
Rot. Bonds4

About 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one

1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one (PubChem CID 131686532) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one
PubChem CID131686532
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one
SMILESO=C(CCc1ccc[nH]1)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C19H25N5O2/c25-18(4-3-15-2-1-7-20-15)23-8-5-16-17(6-9-23)21-14-22-19(16)24-10-12-26-13-11-24/h1-2,7,14,20H,3-6,8-13H2
InChIKeyUSWBEAQRGVDBCR-UHFFFAOYSA-N
XLogP1.20
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one with MolForge

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Related Compounds

(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
CID 131688529
1-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-pyridin-4-ylpropan-1-one
CID 70723953
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone
CID 131685908
1-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-5-phenylpentan-1-one
CID 56874539
1-(4-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131696807
2-ethoxy-1-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
CID 56879436
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone
CID 131638653
1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone
CID 56902492
1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 56902802
4-(5,6,7,8-tetrahydroquinazolin-4-yl)morpholine
CID 3706864
2-(2,5-dimethylphenyl)-1-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
CID 70743092
4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid
CID 155854499

Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one (CID 131686532) is 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one is O=C(CCc1ccc[nH]1)N1CCc2ncnc(N3CCOCC3)c2CC1.
What is the InChIKey of 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one?
The InChIKey is USWBEAQRGVDBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c25-18(4-3-15-2-1-7-20-15)23-8-5-16-17(6-9-23)21-14-22-19(16)24-10-12-26-13-11-24/h1-2,7,14,20H,3-6,8-13H2.
What are the key properties of 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one?
1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one has a molecular weight of 355.44 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 131686532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).