N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

C28H34FN5O4 — CID 42671328

IUPACN-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCCC(C)NC(=O)c1cnc(-c2cc(OC)c(OC)c(OC)c2)nc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H34FN5O4/c1-6-18(2)31-28(35)20-17-30-26(19-15-23(36-3)25(38-5)24(16-19)37-4)32-27(20)34-13-11-33(12-14-34)22-10-8-7-9-21(22)29/h7-10,15-18H,6,11-14H2,1-5H3,(H,31,35)
InChIKeyRSGXNTUUWZRBHK-UHFFFAOYSA-N
MW523.61 g/mol
LogP4.16
Rot. Bonds9

About N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 42671328) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID42671328
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC NameN-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCCC(C)NC(=O)c1cnc(-c2cc(OC)c(OC)c(OC)c2)nc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H34FN5O4/c1-6-18(2)31-28(35)20-17-30-26(19-15-23(36-3)25(38-5)24(16-19)37-4)32-27(20)34-13-11-33(12-14-34)22-10-8-7-9-21(22)29/h7-10,15-18H,6,11-14H2,1-5H3,(H,31,35)
InChIKeyRSGXNTUUWZRBHK-UHFFFAOYSA-N
XLogP4.16
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 42672046
N-(2-methylpropyl)-4-piperidin-1-yl-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 42670243
4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-[(1S)-1-phenylethyl]pyrimidine-5-carboxamide
CID 93138303
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 42670920
N-[(2S)-butan-2-yl]-2-(4-methylphenyl)-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 93138162
N-butan-2-yl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
CID 109102347
N-[(2R)-butan-2-yl]-2-(4-methylphenyl)-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 93138161
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
CID 42224164
N-butan-2-yl-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109297335
N-butan-2-yl-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide
CID 109321429
N-butan-2-yl-6-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpyrimidine-4-carboxamide
CID 109362561
N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3386178

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 42671328) is N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is CCC(C)NC(=O)c1cnc(-c2cc(OC)c(OC)c(OC)c2)nc1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is RSGXNTUUWZRBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-6-18(2)31-28(35)20-17-30-26(19-15-23(36-3)25(38-5)24(16-19)37-4)32-27(20)34-13-11-33(12-14-34)22-10-8-7-9-21(22)29/h7-10,15-18H,6,11-14H2,1-5H3,(H,31,35).
What are the key properties of N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 42671328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).