N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide

C17H21ClN4O4 — CID 109252020

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
SMILESCOCCCNc1ncc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cn1
InChIInChI=1S/C17H21ClN4O4/c1-24-6-4-5-19-17-20-9-11(10-21-17)16(23)22-13-8-14(25-2)12(18)7-15(13)26-3/h7-10H,4-6H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyOTONLMKYANOBLG-UHFFFAOYSA-N
MW380.83 g/mol
LogP2.85
Rot. Bonds9

About N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide (PubChem CID 109252020) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
PubChem CID109252020
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
SMILESCOCCCNc1ncc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cn1
InChIInChI=1S/C17H21ClN4O4/c1-24-6-4-5-19-17-20-9-11(10-21-17)16(23)22-13-8-14(25-2)12(18)7-15(13)26-3/h7-10H,4-6H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyOTONLMKYANOBLG-UHFFFAOYSA-N
XLogP2.85
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-6-methylpyridine-3-carboxamide
CID 18149046
2-(4-chloro-2-methoxy-5-methylanilino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251840
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-methoxyethylamino)-6-methylpyrimidine-4-carboxamide
CID 109323660
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-methoxypropylamino)-6-methylpyrimidine-4-carboxamide
CID 109324016
N-(2-methoxyethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251301
N-(4-chloro-2,5-dimethoxyphenyl)-6-(3-methylbutylamino)pyridine-3-carboxamide
CID 109161219
N-(2-bromophenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251998
N-(4-bromo-2-methylphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109252001
2-(4-chloro-2,5-dimethoxyanilino)-N-(3-methoxypropyl)acetamide
CID 60652992
N-(2,5-dimethoxyphenyl)-2-(propylamino)pyrimidine-5-carboxamide
CID 109246802
3-N-butyl-5-N-(4-chloro-2,5-dimethoxyphenyl)pyridine-3,5-dicarboxamide
CID 109102088
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(2-methoxyethylamino)pyridine-3-carboxamide
CID 109152976

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide (CID 109252020) is N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide is COCCCNc1ncc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cn1.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide?
The InChIKey is OTONLMKYANOBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4/c1-24-6-4-5-19-17-20-9-11(10-21-17)16(23)22-13-8-14(25-2)12(18)7-15(13)26-3/h7-10H,4-6H2,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide has a molecular weight of 380.83 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109252020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).