4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide

C21H28FN5O2 — CID 53104131

IUPAC4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1cc(N2CCN(C(=O)NCCC(C)C)CC2)ncn1
InChIInChI=1S/C21H28FN5O2/c1-15(2)6-7-23-21(28)27-10-8-26(9-11-27)20-13-18(24-14-25-20)17-12-16(22)4-5-19(17)29-3/h4-5,12-15H,6-11H2,1-3H3,(H,23,28)
InChIKeyADCBXCQQKCFCPF-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.17
Rot. Bonds6

About 4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide

4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide (PubChem CID 53104131) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide
PubChem CID53104131
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide
SMILESCOc1ccc(F)cc1-c1cc(N2CCN(C(=O)NCCC(C)C)CC2)ncn1
InChIInChI=1S/C21H28FN5O2/c1-15(2)6-7-23-21(28)27-10-8-26(9-11-27)20-13-18(24-14-25-20)17-12-16(22)4-5-19(17)29-3/h4-5,12-15H,6-11H2,1-3H3,(H,23,28)
InChIKeyADCBXCQQKCFCPF-UHFFFAOYSA-N
XLogP3.17
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 53010126
4-(5-chloro-2-methoxyphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113110731
N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-pyrrolidin-1-ylacetamide
CID 59509149
4-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113109976
4-(3-methoxyphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 86912572
N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetamide
CID 59509109
N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113110708
1-N'-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide
CID 59509071
N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-(2-oxopiperidin-1-yl)acetamide
CID 59509088
N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113110756
1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 121107235
1-[4-[6-(2-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 68680225

Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide (CID 53104131) is 4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide is COc1ccc(F)cc1-c1cc(N2CCN(C(=O)NCCC(C)C)CC2)ncn1.
What is the InChIKey of 4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide?
The InChIKey is ADCBXCQQKCFCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-15(2)6-7-23-21(28)27-10-8-26(9-11-27)20-13-18(24-14-25-20)17-12-16(22)4-5-19(17)29-3/h4-5,12-15H,6-11H2,1-3H3,(H,23,28).
What are the key properties of 4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide?
4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperazine-1-carboxamide is sourced from PubChem (CID 53104131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).