6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide

C18H24N4O4 — CID 109339977

IUPAC6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ncn1
InChIInChI=1S/C18H24N4O4/c1-5-6-7-19-16-10-13(20-11-21-16)18(23)22-12-8-14(24-2)17(26-4)15(9-12)25-3/h8-11H,5-7H2,1-4H3,(H,22,23)(H,19,20,21)
InChIKeyBPOCVJBXKHSHFK-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.97
Rot. Bonds9

About 6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide

6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 109339977) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide
PubChem CID109339977
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ncn1
InChIInChI=1S/C18H24N4O4/c1-5-6-7-19-16-10-13(20-11-21-16)18(23)22-12-8-14(24-2)17(26-4)15(9-12)25-3/h8-11H,5-7H2,1-4H3,(H,22,23)(H,19,20,21)
InChIKeyBPOCVJBXKHSHFK-UHFFFAOYSA-N
XLogP2.97
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.97
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

6-(butylamino)-N-(4-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109339917
6-(butylamino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109339940
N-(5-chloro-2-methoxyphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354452
ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109339975
6-(butylamino)-N-propylpyrimidine-4-carboxamide
CID 109338441
6-(butylamino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109339848
N-(3,4-dimethoxyphenyl)-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carboxamide
CID 109344173
N-[6-(butylamino)pyridazin-3-yl]-3,4,5-trimethoxybenzamide
CID 113038340
6-(pentylamino)-N-(4-phenoxyphenyl)pyrimidine-4-carboxamide
CID 109354484
6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109339973
N-(4-tert-butylphenyl)-6-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109343201
N-(3,5-dichlorophenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109344839

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide (CID 109339977) is 6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide is CCCCNc1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ncn1.
What is the InChIKey of 6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is BPOCVJBXKHSHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-5-6-7-19-16-10-13(20-11-21-16)18(23)22-12-8-14(24-2)17(26-4)15(9-12)25-3/h8-11H,5-7H2,1-4H3,(H,22,23)(H,19,20,21).
What are the key properties of 6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide?
6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109339977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).