N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide

C17H20ClN5O3 — CID 135516406

IUPACN-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide
SMILESCOc1cc(N/C(=N\c2nc(C)cc(C)n2)NC(C)=O)c(OC)cc1Cl
InChIInChI=1S/C17H20ClN5O3/c1-9-6-10(2)20-16(19-9)23-17(21-11(3)24)22-13-8-14(25-4)12(18)7-15(13)26-5/h6-8H,1-5H3,(H2,19,20,21,22,23,24)
InChIKeyFHMXUNDLVLVVIA-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.00
Rot. Bonds4

About N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide

N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide (PubChem CID 135516406) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide.

Molecular Properties

Compound NameN-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide
PubChem CID135516406
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC NameN-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide
SMILESCOc1cc(N/C(=N\c2nc(C)cc(C)n2)NC(C)=O)c(OC)cc1Cl
InChIInChI=1S/C17H20ClN5O3/c1-9-6-10(2)20-16(19-9)23-17(21-11(3)24)22-13-8-14(25-4)12(18)7-15(13)26-5/h6-8H,1-5H3,(H2,19,20,21,22,23,24)
InChIKeyFHMXUNDLVLVVIA-UHFFFAOYSA-N
XLogP3.00
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 110687101
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108532266
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108992307
1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17088903
N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide
CID 19177485
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
1-amino-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 43163908
N-(4-chloro-2,5-dimethoxyphenyl)-3,5-dimethylbenzamide
CID 918553
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-methoxyethylamino)-6-methylpyrimidine-4-carboxamide
CID 109323660
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
6-chloro-N-(4-chloro-2,5-dimethoxyphenyl)pyrazine-2-carboxamide
CID 103336862
N-(4-chloro-2,5-dimethoxyphenyl)-6-methylpyridine-3-carboxamide
CID 18149046

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide?
The IUPAC name of N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide (CID 135516406) is N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide.
What is the SMILES notation for N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide?
The canonical SMILES for N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide is COc1cc(N/C(=N\c2nc(C)cc(C)n2)NC(C)=O)c(OC)cc1Cl.
What is the InChIKey of N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide?
The InChIKey is FHMXUNDLVLVVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-9-6-10(2)20-16(19-9)23-17(21-11(3)24)22-13-8-14(25-4)12(18)7-15(13)26-5/h6-8H,1-5H3,(H2,19,20,21,22,23,24).
What are the key properties of N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide?
N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide has a molecular weight of 377.83 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]acetamide is sourced from PubChem (CID 135516406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).