(2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone

C18H26N4O3 — CID 95874573

IUPAC(2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone
SMILESCc1nc2c(c(N3CCOCC3)n1)CCN(C(=O)[C@@H]1CCOC1)CC2
InChIInChI=1S/C18H26N4O3/c1-13-19-16-3-6-22(18(23)14-4-9-25-12-14)5-2-15(16)17(20-13)21-7-10-24-11-8-21/h14H,2-12H2,1H3/t14-/m1/s1
InChIKeyYTVHQCSXPITZIH-CQSZACIVSA-N
MW346.43 g/mol
LogP0.59
Rot. Bonds2

About (2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone

(2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone (PubChem CID 95874573) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name(2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone
PubChem CID95874573
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone
SMILESCc1nc2c(c(N3CCOCC3)n1)CCN(C(=O)[C@@H]1CCOC1)CC2
InChIInChI=1S/C18H26N4O3/c1-13-19-16-3-6-22(18(23)14-4-9-25-12-14)5-2-15(16)17(20-13)21-7-10-24-11-8-21/h14H,2-12H2,1H3/t14-/m1/s1
InChIKeyYTVHQCSXPITZIH-CQSZACIVSA-N
XLogP0.59
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone with MolForge

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Related Compounds

[4-(dimethylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-3-yl)methanone
CID 131650933
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone
CID 131638653
1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-2-morpholin-4-ylethane-1,2-dione
CID 56872115
[4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone
CID 5260777
(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(4-phenylphenyl)methanone
CID 7361589
1-(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)hexan-1-one
CID 7283607
(3-fluorophenyl)-(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7410463
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 122341099
(4-butylphenyl)-(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7439367
(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone
CID 146040428
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 171996071
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 122351747

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone?
The IUPAC name of (2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone (CID 95874573) is (2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone.
What is the SMILES notation for (2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone?
The canonical SMILES for (2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone is Cc1nc2c(c(N3CCOCC3)n1)CCN(C(=O)[C@@H]1CCOC1)CC2.
What is the InChIKey of (2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone?
The InChIKey is YTVHQCSXPITZIH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-13-19-16-3-6-22(18(23)14-4-9-25-12-14)5-2-15(16)17(20-13)21-7-10-24-11-8-21/h14H,2-12H2,1H3/t14-/m1/s1.
What are the key properties of (2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone?
(2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone has a molecular weight of 346.43 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-[(3R)-oxolan-3-yl]methanone is sourced from PubChem (CID 95874573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).