2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid

C13H17N3O4 — CID 139016569

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(c2nccc(C(=O)O)n2)CC1
InChIInChI=1S/C13H17N3O4/c1-12(2,3)20-11(19)16-13(5-6-13)10-14-7-4-8(15-10)9(17)18/h4,7H,5-6H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyUMVMELAAHPSVFA-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.69
Rot. Bonds3

About 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid (PubChem CID 139016569) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid
PubChem CID139016569
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(c2nccc(C(=O)O)n2)CC1
InChIInChI=1S/C13H17N3O4/c1-12(2,3)20-11(19)16-13(5-6-13)10-14-7-4-8(15-10)9(17)18/h4,7H,5-6H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyUMVMELAAHPSVFA-UHFFFAOYSA-N
XLogP1.69
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid (CID 139016569) is 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid is CC(C)(C)OC(=O)NC1(c2nccc(C(=O)O)n2)CC1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid?
The InChIKey is UMVMELAAHPSVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-12(2,3)20-11(19)16-13(5-6-13)10-14-7-4-8(15-10)9(17)18/h4,7H,5-6H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 139016569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).