(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone

C19H22N4O2 — CID 131688529

IUPAC(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C19H22N4O2/c24-19(15-4-2-1-3-5-15)23-8-6-16-17(7-9-23)20-14-21-18(16)22-10-12-25-13-11-22/h1-5,14H,6-13H2
InChIKeyBMRCATLOJKIPBP-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.55
Rot. Bonds2

About (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone

(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone (PubChem CID 131688529) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
PubChem CID131688529
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C19H22N4O2/c24-19(15-4-2-1-3-5-15)23-8-6-16-17(7-9-23)20-14-21-18(16)22-10-12-25-13-11-22/h1-5,14H,6-13H2
InChIKeyBMRCATLOJKIPBP-UHFFFAOYSA-N
XLogP1.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.55
H-Bond Donors ≤ 50
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)-(1H-pyrrol-3-yl)methanone
CID 131685908
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone
CID 131638653
4-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
CID 56879370
[4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone
CID 143595325
1-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-5-phenylpentan-1-one
CID 56874539
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-(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-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(4-phenylphenyl)methanone
CID 7361589
4-(7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
CID 152780292

Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone?
The IUPAC name of (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone (CID 131688529) is (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone.
What is the SMILES notation for (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone?
The canonical SMILES for (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone is O=C(c1ccccc1)N1CCc2ncnc(N3CCOCC3)c2CC1.
What is the InChIKey of (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone?
The InChIKey is BMRCATLOJKIPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c24-19(15-4-2-1-3-5-15)23-8-6-16-17(7-9-23)20-14-21-18(16)22-10-12-25-13-11-22/h1-5,14H,6-13H2.
What are the key properties of (4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone?
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone has a molecular weight of 338.41 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 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)-phenylmethanone is sourced from PubChem (CID 131688529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).