N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide

C14H14ClN5O4 — CID 90681726

IUPACN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide
SMILESCc1ncc(CNC(=O)COc2ccc([N+](=O)[O-])cc2Cl)c(N)n1
InChIInChI=1S/C14H14ClN5O4/c1-8-17-5-9(14(16)19-8)6-18-13(21)7-24-12-3-2-10(20(22)23)4-11(12)15/h2-5H,6-7H2,1H3,(H,18,21)(H2,16,17,19)
InChIKeyBUGATEWBUNNBED-UHFFFAOYSA-N
MW351.75 g/mol
LogP1.62
Rot. Bonds6

About N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide (PubChem CID 90681726) has the molecular formula C14H14ClN5O4 and a molecular weight of 351.75 g/mol. Its IUPAC name is N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide
PubChem CID90681726
Molecular FormulaC14H14ClN5O4
Molecular Weight351.75 g/mol
Exact Mass351.07
IUPAC NameN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide
SMILESCc1ncc(CNC(=O)COc2ccc([N+](=O)[O-])cc2Cl)c(N)n1
InChIInChI=1S/C14H14ClN5O4/c1-8-17-5-9(14(16)19-8)6-18-13(21)7-24-12-3-2-10(20(22)23)4-11(12)15/h2-5H,6-7H2,1H3,(H,18,21)(H2,16,17,19)
InChIKeyBUGATEWBUNNBED-UHFFFAOYSA-N
XLogP1.62
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 51.62
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'}

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Related Compounds

N-[3-[[5-chloro-2-[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145990895
Methyl 4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yloxy)-3-chlorophenylcarbamate
CID 53318626
5-[[4-[(2-Chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 56951052
2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 10002885
2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide
CID 131704404
4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-[2-(prop-2-enoylamino)ethyl]pyrimidine-5-carboxamide
CID 57342205
N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide
CID 57342206
N-[3-[[2-[4-[2-[bis(2-methoxyethyl)amino]-2-oxoethoxy]-3-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 137632252
N-[3-chloro-4-(2-pyrimidinyloxy)phenyl]acetamide
CID 3700352
N-(3-chlorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]propanamide
CID 4556813
N-(4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yloxy)-3-chlorophenyl)acetamide
CID 53326481
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-nitrophenoxy)acetamide
CID 86290996

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide?
The IUPAC name of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide (CID 90681726) is N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide is Cc1ncc(CNC(=O)COc2ccc([N+](=O)[O-])cc2Cl)c(N)n1.
What is the InChIKey of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide?
The InChIKey is BUGATEWBUNNBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O4/c1-8-17-5-9(14(16)19-8)6-18-13(21)7-24-12-3-2-10(20(22)23)4-11(12)15/h2-5H,6-7H2,1H3,(H,18,21)(H2,16,17,19).
What are the key properties of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide?
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide has a molecular weight of 351.75 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide is sourced from PubChem (CID 90681726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).