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

C17H21N5O2 — CID 131685908

IUPAC(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C17H21N5O2/c23-17(13-1-4-18-11-13)22-5-2-14-15(3-6-22)19-12-20-16(14)21-7-9-24-10-8-21/h1,4,11-12,18H,2-3,5-10H2
InChIKeyNEFSYXWTKJNVCU-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.88
Rot. Bonds2

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

(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone (PubChem CID 131685908) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone
PubChem CID131685908
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C17H21N5O2/c23-17(13-1-4-18-11-13)22-5-2-14-15(3-6-22)19-12-20-16(14)21-7-9-24-10-8-21/h1,4,11-12,18H,2-3,5-10H2
InChIKeyNEFSYXWTKJNVCU-UHFFFAOYSA-N
XLogP0.88
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
CID 131688529
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone
CID 131638653
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
4-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
CID 56879370
4-(5,6,7,8-tetrahydroquinazolin-4-yl)morpholine
CID 3706864
(5-chloro-3-pyridinyl)-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 56877933
4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid
CID 155854499
tert-butyl 4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599627
(2-methylsulfanyl-1,3-thiazol-4-yl)-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 70721103
(4-methylthiadiazol-5-yl)-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 56863918
1-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-pyridin-4-ylpropan-1-one
CID 70723953
1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone
CID 56902492

Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone?
The IUPAC name of (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone (CID 131685908) is (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone is O=C(c1cc[nH]c1)N1CCc2ncnc(N3CCOCC3)c2CC1.
What is the InChIKey of (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone?
The InChIKey is NEFSYXWTKJNVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-17(13-1-4-18-11-13)22-5-2-14-15(3-6-22)19-12-20-16(14)21-7-9-24-10-8-21/h1,4,11-12,18H,2-3,5-10H2.
What are the key properties of (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone?
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone has a molecular weight of 327.39 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 131685908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).