N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide

C14H17N5O2 — CID 70490743

IUPACN-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide
SMILESCN(C)Cc1ccc(Cc2cnc(N[N+](=O)[O-])nc2)cc1
InChIInChI=1S/C14H17N5O2/c1-18(2)10-12-5-3-11(4-6-12)7-13-8-15-14(16-9-13)17-19(20)21/h3-6,8-9H,7,10H2,1-2H3,(H,15,16,17)
InChIKeyZKMOGZVLBCDBBJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.73
Rot. Bonds6

About N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide

N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide (PubChem CID 70490743) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide.

Molecular Properties

Compound NameN-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide
PubChem CID70490743
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC NameN-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide
SMILESCN(C)Cc1ccc(Cc2cnc(N[N+](=O)[O-])nc2)cc1
InChIInChI=1S/C14H17N5O2/c1-18(2)10-12-5-3-11(4-6-12)7-13-8-15-14(16-9-13)17-19(20)21/h3-6,8-9H,7,10H2,1-2H3,(H,15,16,17)
InChIKeyZKMOGZVLBCDBBJ-UHFFFAOYSA-N
XLogP1.73
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide?
The IUPAC name of N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide (CID 70490743) is N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide.
What is the SMILES notation for N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide?
The canonical SMILES for N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide is CN(C)Cc1ccc(Cc2cnc(N[N+](=O)[O-])nc2)cc1.
What is the InChIKey of N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide?
The InChIKey is ZKMOGZVLBCDBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-18(2)10-12-5-3-11(4-6-12)7-13-8-15-14(16-9-13)17-19(20)21/h3-6,8-9H,7,10H2,1-2H3,(H,15,16,17).
What are the key properties of N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide?
N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide has a molecular weight of 287.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-2-yl]nitramide is sourced from PubChem (CID 70490743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).