2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine

C16H21N5O3 — CID 133347372

IUPAC2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1ccc(CNc2ncc([N+](=O)[O-])c(N)n2)c(OC(C)(C)C)c1
InChIInChI=1S/C16H21N5O3/c1-10-5-6-11(13(7-10)24-16(2,3)4)8-18-15-19-9-12(21(22)23)14(17)20-15/h5-7,9H,8H2,1-4H3,(H3,17,18,19,20)
InChIKeyBDMRLIWNQUYGFV-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.06
Rot. Bonds5

About 2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine

2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 133347372) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID133347372
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1ccc(CNc2ncc([N+](=O)[O-])c(N)n2)c(OC(C)(C)C)c1
InChIInChI=1S/C16H21N5O3/c1-10-5-6-11(13(7-10)24-16(2,3)4)8-18-15-19-9-12(21(22)23)14(17)20-15/h5-7,9H,8H2,1-4H3,(H3,17,18,19,20)
InChIKeyBDMRLIWNQUYGFV-UHFFFAOYSA-N
XLogP3.06
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
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 2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine 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

N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-nitropyridin-2-amine
CID 133347347
2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 86806521
2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133308770
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 143177853
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
N-ethyl-5-methyl-4-(5-methyl-2-nitrophenoxy)pyrimidin-2-amine
CID 80879033
2-(2-iodo-5-methylphenoxy)-5-nitropyrimidin-4-amine
CID 133355791
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
1-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 133353288
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
CID 133305075
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine (CID 133347372) is 2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine is Cc1ccc(CNc2ncc([N+](=O)[O-])c(N)n2)c(OC(C)(C)C)c1.
What is the InChIKey of 2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is BDMRLIWNQUYGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10-5-6-11(13(7-10)24-16(2,3)4)8-18-15-19-9-12(21(22)23)14(17)20-15/h5-7,9H,8H2,1-4H3,(H3,17,18,19,20).
What are the key properties of 2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 331.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 133347372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).