N,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide

C15H17N5O3 — CID 3560125

IUPACN,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide
SMILESCc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(N=CN(C)C)n1
InChIInChI=1S/C15H17N5O3/c1-11-8-14(21)19(15(17-11)16-10-18(2)3)9-12-4-6-13(7-5-12)20(22)23/h4-8,10H,9H2,1-3H3
InChIKeyUUGBTZPMWZCZAD-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.73
Rot. Bonds5

About N,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide

N,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide (PubChem CID 3560125) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is N,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide
PubChem CID3560125
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC NameN,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide
SMILESCc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(N=CN(C)C)n1
InChIInChI=1S/C15H17N5O3/c1-11-8-14(21)19(15(17-11)16-10-18(2)3)9-12-4-6-13(7-5-12)20(22)23/h4-8,10H,9H2,1-3H3
InChIKeyUUGBTZPMWZCZAD-UHFFFAOYSA-N
XLogP1.73
TPSA93.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide (CID 3560125) is N,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide is Cc1cc(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(N=CN(C)C)n1.
What is the InChIKey of N,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide?
The InChIKey is UUGBTZPMWZCZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-11-8-14(21)19(15(17-11)16-10-18(2)3)9-12-4-6-13(7-5-12)20(22)23/h4-8,10H,9H2,1-3H3.
What are the key properties of N,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide?
N,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide has a molecular weight of 315.33 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyrimidin-2-yl]methanimidamide is sourced from PubChem (CID 3560125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).