2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide

C12H14N6O4 — CID 133276828

IUPAC2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide
SMILESCC(Nc1ncc([N+](=O)[O-])c(N)n1)C(=O)NCc1ccco1
InChIInChI=1S/C12H14N6O4/c1-7(11(19)14-5-8-3-2-4-22-8)16-12-15-6-9(18(20)21)10(13)17-12/h2-4,6-7H,5H2,1H3,(H,14,19)(H3,13,15,16,17)
InChIKeyREQZUWOADNBOES-UHFFFAOYSA-N
MW306.28 g/mol
LogP0.68
Rot. Bonds6

About 2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide

2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide (PubChem CID 133276828) has the molecular formula C12H14N6O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide
PubChem CID133276828
Molecular FormulaC12H14N6O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide
SMILESCC(Nc1ncc([N+](=O)[O-])c(N)n1)C(=O)NCc1ccco1
InChIInChI=1S/C12H14N6O4/c1-7(11(19)14-5-8-3-2-4-22-8)16-12-15-6-9(18(20)21)10(13)17-12/h2-4,6-7H,5H2,1H3,(H,14,19)(H3,13,15,16,17)
InChIKeyREQZUWOADNBOES-UHFFFAOYSA-N
XLogP0.68
TPSA149.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(5-cyano-2-nitroanilino)-N-(furan-2-ylmethyl)propanamide
CID 122143368
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
N-(furan-2-ylmethyl)-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 109247083
2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 52992955
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
CID 95342169
(2R)-N-(furan-2-ylmethyl)-2-hydroxypropanamide
CID 93242884
N-(furan-2-ylmethyl)-2-(2-nitrophenoxy)propanamide
CID 4943832
N-(furan-2-ylmethyl)-2-(methoxyamino)propanamide
CID 60702583
2-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 71976838
N-(furan-2-ylmethyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 4918403
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide (CID 133276828) is 2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide is CC(Nc1ncc([N+](=O)[O-])c(N)n1)C(=O)NCc1ccco1.
What is the InChIKey of 2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is REQZUWOADNBOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O4/c1-7(11(19)14-5-8-3-2-4-22-8)16-12-15-6-9(18(20)21)10(13)17-12/h2-4,6-7H,5H2,1H3,(H,14,19)(H3,13,15,16,17).
What are the key properties of 2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide?
2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 306.28 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-nitropyrimidin-2-yl)amino]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 133276828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).