[1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid

C11H15ClN4O5 — CID 123273818

IUPAC[1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid
SMILESCOc1nc(Cl)cc(C(NC(=O)O)(NC(=O)O)C(C)C)n1
InChIInChI=1S/C11H15ClN4O5/c1-5(2)11(15-9(17)18,16-10(19)20)6-4-7(12)14-8(13-6)21-3/h4-5,15-16H,1-3H3,(H,17,18)(H,19,20)
InChIKeyMUZFMUNPBGTFBC-UHFFFAOYSA-N
MW318.72 g/mol
LogP1.48
Rot. Bonds5

About [1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid

[1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid (PubChem CID 123273818) has the molecular formula C11H15ClN4O5 and a molecular weight of 318.72 g/mol. Its IUPAC name is [1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid
PubChem CID123273818
Molecular FormulaC11H15ClN4O5
Molecular Weight318.72 g/mol
Exact Mass318.07
IUPAC Name[1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid
SMILESCOc1nc(Cl)cc(C(NC(=O)O)(NC(=O)O)C(C)C)n1
InChIInChI=1S/C11H15ClN4O5/c1-5(2)11(15-9(17)18,16-10(19)20)6-4-7(12)14-8(13-6)21-3/h4-5,15-16H,1-3H3,(H,17,18)(H,19,20)
InChIKeyMUZFMUNPBGTFBC-UHFFFAOYSA-N
XLogP1.48
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(6-chloro-2-methoxypyrimidin-4-yl)carbamate
CID 144985934
methyl 3-(6-chloro-2-methoxypyrimidin-4-yl)prop-2-enoate
CID 131733909
6-tert-butyl-2-methoxypyrimidine-4-carboxylic acid
CID 83852238
methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 2759833
2-chloro-6-methoxypyridine-4-carboxylic acid;ethane
CID 143103207
ethane;methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 142241895
2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 121204763
2-chloro-6-(4,4,4-trifluorobutan-2-ylamino)pyridine-4-carboxylic acid
CID 114131107
4-chloro-6-(1,1-difluoroethyl)-2-(2-methoxyethoxy)pyrimidine
CID 170577357
2-(butan-2-ylamino)-6-chloropyridine-4-carboxylic acid
CID 21430349
methyl 4-chloro-6-propan-2-ylpyrimidine-2-carboxylate
CID 66288810
4,6-dichloro-2-propan-2-yloxypyrimidine
CID 75132209

Frequently Asked Questions

What is the IUPAC name of [1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid?
The IUPAC name of [1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid (CID 123273818) is [1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid.
What is the SMILES notation for [1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid?
The canonical SMILES for [1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid is COc1nc(Cl)cc(C(NC(=O)O)(NC(=O)O)C(C)C)n1.
What is the InChIKey of [1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid?
The InChIKey is MUZFMUNPBGTFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O5/c1-5(2)11(15-9(17)18,16-10(19)20)6-4-7(12)14-8(13-6)21-3/h4-5,15-16H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of [1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid?
[1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid has a molecular weight of 318.72 g/mol, XLogP of 1.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carboxyamino)-1-(6-chloro-2-methoxypyrimidin-4-yl)-2-methylpropyl]carbamic acid is sourced from PubChem (CID 123273818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).