N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide

C12H13N5O4 — CID 122322465

IUPACN-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide
SMILESCN(C)c1ccnc(CNC(=O)c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C12H13N5O4/c1-16(2)10-5-6-13-9(15-10)7-14-12(18)8-3-4-11(21-8)17(19)20/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyZYLHAPIUUONHNP-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.97
Rot. Bonds5

About N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide

N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide (PubChem CID 122322465) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide
PubChem CID122322465
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC NameN-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide
SMILESCN(C)c1ccnc(CNC(=O)c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C12H13N5O4/c1-16(2)10-5-6-13-9(15-10)7-14-12(18)8-3-4-11(21-8)17(19)20/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyZYLHAPIUUONHNP-UHFFFAOYSA-N
XLogP0.97
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-bromo-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]furan-2-carboxamide
CID 72718232
4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzamide
CID 122322625
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-4-methylbenzamide
CID 91967035
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-6-oxopyran-3-carboxamide
CID 122322467
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]thiophene-2-carboxamide
CID 72718228
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]thiophene-3-carboxamide
CID 122322468
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-5-nitrofuran-2-carboxamide
CID 122318177
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-2,4-difluorobenzamide
CID 91967056
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide (CID 122322465) is N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide is CN(C)c1ccnc(CNC(=O)c2ccc([N+](=O)[O-])o2)n1.
What is the InChIKey of N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide?
The InChIKey is ZYLHAPIUUONHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-16(2)10-5-6-13-9(15-10)7-14-12(18)8-3-4-11(21-8)17(19)20/h3-6H,7H2,1-2H3,(H,14,18).
What are the key properties of N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide?
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide has a molecular weight of 291.27 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 122322465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).