7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C17H28N4O2 — CID 136880722

IUPAC7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)CCN1CCc2nc(N3CCOCC3)[nH]c(=O)c2CC1
InChIInChI=1S/C17H28N4O2/c1-13(2)3-6-20-7-4-14-15(5-8-20)18-17(19-16(14)22)21-9-11-23-12-10-21/h13H,3-12H2,1-2H3,(H,18,19,22)
InChIKeyWSJAZOUWIQIAFE-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.05
Rot. Bonds4

About 7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136880722) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136880722
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCC(C)CCN1CCc2nc(N3CCOCC3)[nH]c(=O)c2CC1
InChIInChI=1S/C17H28N4O2/c1-13(2)3-6-20-7-4-14-15(5-8-20)18-17(19-16(14)22)21-9-11-23-12-10-21/h13H,3-12H2,1-2H3,(H,18,19,22)
InChIKeyWSJAZOUWIQIAFE-UHFFFAOYSA-N
XLogP1.05
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3-methylbutyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665477
7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816267
7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136735468
7,7-dimethyl-2-morpholin-4-yl-3,5,6,8-tetrahydroquinazolin-4-one
CID 137185703
6-[(1-tert-butyltetrazol-5-yl)methyl]-2-morpholin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135719836
2-morpholin-4-yl-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719804
4-(3-methylbutyl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride
CID 163329753
7-(3,4-difluorophenyl)sulfonyl-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665760
7-[(3,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665523
7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136891489
7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665826
2-(4-methylpiperazin-1-yl)-7-[(2-propan-2-yloxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665845

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136880722) is 7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CC(C)CCN1CCc2nc(N3CCOCC3)[nH]c(=O)c2CC1.
What is the InChIKey of 7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is WSJAZOUWIQIAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13(2)3-6-20-7-4-14-15(5-8-20)18-17(19-16(14)22)21-9-11-23-12-10-21/h13H,3-12H2,1-2H3,(H,18,19,22).
What are the key properties of 7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 320.44 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136880722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).