6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine

C15H17ClN4O4 — CID 174505277

IUPAC6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCOC(CNc1cc(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n1)OC
InChIInChI=1S/C15H17ClN4O4/c1-23-15(24-2)9-17-13-8-12(16)18-14(19-13)7-10-3-5-11(6-4-10)20(21)22/h3-6,8,15H,7,9H2,1-2H3,(H,17,18,19)
InChIKeyYGMNYDUCUGUYIE-UHFFFAOYSA-N
MW352.78 g/mol
LogP2.66
Rot. Bonds8

About 6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine

6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine (PubChem CID 174505277) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is 6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine
PubChem CID174505277
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC Name6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCOC(CNc1cc(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n1)OC
InChIInChI=1S/C15H17ClN4O4/c1-23-15(24-2)9-17-13-8-12(16)18-14(19-13)7-10-3-5-11(6-4-10)20(21)22/h3-6,8,15H,7,9H2,1-2H3,(H,17,18,19)
InChIKeyYGMNYDUCUGUYIE-UHFFFAOYSA-N
XLogP2.66
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethoxyethyl)-4-nitroaniline
CID 19371061
4,6-dichloro-5-(2-methoxy-3-methylbut-2-enyl)-2-[(4-nitrophenyl)methyl]pyrimidine
CID 143084014
2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine
CID 163509706
N-(2,2-dimethoxyethyl)-2-fluoro-5-nitroaniline
CID 63695811
1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol
CID 113346459
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyridin-2-amine
CID 106194233
N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine
CID 161281792
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 114156623
4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine
CID 80936390
2-[(6-chloro-4-nitro-2-pyridinyl)amino]-1-thiophen-3-ylethanol
CID 103888758
4-N-(2,2-dimethoxyethyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 121206030
N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133431823

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine (CID 174505277) is 6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine is COC(CNc1cc(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n1)OC.
What is the InChIKey of 6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine?
The InChIKey is YGMNYDUCUGUYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4/c1-23-15(24-2)9-17-13-8-12(16)18-14(19-13)7-10-3-5-11(6-4-10)20(21)22/h3-6,8,15H,7,9H2,1-2H3,(H,17,18,19).
What are the key properties of 6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine?
6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine has a molecular weight of 352.78 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 174505277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).