7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one

C13H12ClN5O2 — CID 143189469

IUPAC7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cccc(Nc3nc(NO)ncc3Cl)c2C1=O
InChIInChI=1S/C13H12ClN5O2/c1-19-6-7-3-2-4-9(10(7)12(19)20)16-11-8(14)5-15-13(17-11)18-21/h2-5,21H,6H2,1H3,(H2,15,16,17,18)
InChIKeyJQSSIGAZSFAYAM-UHFFFAOYSA-N
MW305.73 g/mol
LogP2.26
Rot. Bonds3

About 7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one

7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one (PubChem CID 143189469) has the molecular formula C13H12ClN5O2 and a molecular weight of 305.73 g/mol. Its IUPAC name is 7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
PubChem CID143189469
Molecular FormulaC13H12ClN5O2
Molecular Weight305.73 g/mol
Exact Mass305.07
IUPAC Name7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cccc(Nc3nc(NO)ncc3Cl)c2C1=O
InChIInChI=1S/C13H12ClN5O2/c1-19-6-7-3-2-4-9(10(7)12(19)20)16-11-8(14)5-15-13(17-11)18-21/h2-5,21H,6H2,1H3,(H2,15,16,17,18)
InChIKeyJQSSIGAZSFAYAM-UHFFFAOYSA-N
XLogP2.26
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-(4-propan-2-ylpiperazin-1-yl)-3H-isoindol-1-one
CID 59849193
7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-isoindol-1-one
CID 59849220
N-[5-chloro-4-(2-cyclopentylsulfonylanilino)pyrimidin-2-yl]hydroxylamine
CID 143003266
2-ethyl-7-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]-3H-isoindol-1-one
CID 143003274
ethoxy-[[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 58293068
7-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-3H-isoindol-1-one
CID 168637149
[1,5-dimethoxy-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid
CID 67255467
4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 59849181
4-N-(2-bromophenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine
CID 80760837
7-[[4-[4-[bis(2-methoxyethoxy)phosphorylmethyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methyl-3H-isoindol-1-one
CID 58292959
7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 165391397
3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid
CID 67259849

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one (CID 143189469) is 7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one is CN1Cc2cccc(Nc3nc(NO)ncc3Cl)c2C1=O.
What is the InChIKey of 7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?
The InChIKey is JQSSIGAZSFAYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2/c1-19-6-7-3-2-4-9(10(7)12(19)20)16-11-8(14)5-15-13(17-11)18-21/h2-5,21H,6H2,1H3,(H2,15,16,17,18).
What are the key properties of 7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?
7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 305.73 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-2-(hydroxyamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 143189469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).