tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate

C14H20N4O4 — CID 126819884

IUPACtert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC1CC1)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-12(19)9-17(8-10-4-5-10)13-15-6-11(7-16-13)18(20)21/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyYWCLMNWZUITLQU-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.94
Rot. Bonds6

About tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate

tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate (PubChem CID 126819884) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate
PubChem CID126819884
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Nametert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC1CC1)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-12(19)9-17(8-10-4-5-10)13-15-6-11(7-16-13)18(20)21/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyYWCLMNWZUITLQU-UHFFFAOYSA-N
XLogP1.94
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine
CID 79719258
N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine
CID 63243364
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
2-[cyclopropylmethyl(ethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114046781
2-[cyclopropylmethyl-(5-fluoropyrimidin-2-yl)amino]acetic acid
CID 104605859
tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate
CID 66614080
N-(3-cyclopropylpropyl)-5-nitropyrimidin-2-amine
CID 104626084
N-[(3-methylcyclopentyl)methyl]-5-nitropyrimidin-2-amine
CID 107414046
2-[cyclobutyl-(5-nitropyrimidin-2-yl)amino]ethanol
CID 102675262
N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine
CID 4219140
tert-butyl 2-[[(1R,2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-hydroxy-5-nitrophenyl)methyl]amino]acetate
CID 90273172
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid
CID 104507417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate (CID 126819884) is tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate is CC(C)(C)OC(=O)CN(CC1CC1)c1ncc([N+](=O)[O-])cn1.
What is the InChIKey of tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate?
The InChIKey is YWCLMNWZUITLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2,3)22-12(19)9-17(8-10-4-5-10)13-15-6-11(7-16-13)18(20)21/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate?
tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate has a molecular weight of 308.34 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[cyclopropylmethyl-(5-nitropyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 126819884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).