4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid

C13H20N4O4 — CID 114518096

IUPAC4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid
SMILESCc1nc(NCCNC(=O)OC(C)(C)C)ncc1C(=O)O
InChIInChI=1S/C13H20N4O4/c1-8-9(10(18)19)7-16-11(17-8)14-5-6-15-12(20)21-13(2,3)4/h7H,5-6H2,1-4H3,(H,15,20)(H,18,19)(H,14,16,17)
InChIKeyGRRXQZZGJZYZKW-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.42
Rot. Bonds5

About 4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid

4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid (PubChem CID 114518096) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid
PubChem CID114518096
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid
SMILESCc1nc(NCCNC(=O)OC(C)(C)C)ncc1C(=O)O
InChIInChI=1S/C13H20N4O4/c1-8-9(10(18)19)7-16-11(17-8)14-5-6-15-12(20)21-13(2,3)4/h7H,5-6H2,1-4H3,(H,15,20)(H,18,19)(H,14,16,17)
InChIKeyGRRXQZZGJZYZKW-UHFFFAOYSA-N
XLogP1.42
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-5-carboxylic acid
CID 136575644
2-[2-(dimethylcarbamoylamino)ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83184782
2-(methoxyamino)-4-methylpyrimidine-5-carboxylic acid
CID 90980975
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 135268117
2-[2-[ethyl(methyl)amino]ethylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83181383
tert-butyl N-[2-[(7,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-2-yl)amino]ethyl]carbamate
CID 103278718
tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate
CID 103278697
2-(2-cyclohexyloxyethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181617
tert-butyl N-[2-(7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-ylamino)ethyl]carbamate
CID 103278679
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
methyl 2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 103879996
2-(cyclopentylmethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181809

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid (CID 114518096) is 4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid is Cc1nc(NCCNC(=O)OC(C)(C)C)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid?
The InChIKey is GRRXQZZGJZYZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-8-9(10(18)19)7-16-11(17-8)14-5-6-15-12(20)21-13(2,3)4/h7H,5-6H2,1-4H3,(H,15,20)(H,18,19)(H,14,16,17).
What are the key properties of 4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid?
4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114518096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).