4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide

C21H28ClN5O — CID 59689869

IUPAC4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide
SMILESCCCc1ccccc1NC(=O)N1CCN(c2ccnc(Cl)n2)CC1C(C)C
InChIInChI=1S/C21H28ClN5O/c1-4-7-16-8-5-6-9-17(16)24-21(28)27-13-12-26(14-18(27)15(2)3)19-10-11-23-20(22)25-19/h5-6,8-11,15,18H,4,7,12-14H2,1-3H3,(H,24,28)
InChIKeyZTETZBBNHJUKBI-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.46
Rot. Bonds5

About 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide

4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide (PubChem CID 59689869) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide
PubChem CID59689869
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide
SMILESCCCc1ccccc1NC(=O)N1CCN(c2ccnc(Cl)n2)CC1C(C)C
InChIInChI=1S/C21H28ClN5O/c1-4-7-16-8-5-6-9-17(16)24-21(28)27-13-12-26(14-18(27)15(2)3)19-10-11-23-20(22)25-19/h5-6,8-11,15,18H,4,7,12-14H2,1-3H3,(H,24,28)
InChIKeyZTETZBBNHJUKBI-UHFFFAOYSA-N
XLogP4.46
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]benzoate
CID 59690206
4-(2-chloropyrimidin-4-yl)-N-(2,6-dimethylphenyl)-2-propan-2-ylpiperazine-1-carboxamide
CID 59690655
ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate
CID 59689550
methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate
CID 59689432
acetic acid;methyl 3-[[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazin-1-yl]-(cyanoamino)methylidene]amino]-2-methylbenzoate
CID 158529541
4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 143604545
4-methyl-1-[(2-propylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63721642
(2S)-2-(hydroxymethyl)-N-(2-propylphenyl)pyrrolidine-1-carboxamide
CID 111116843
2-chloro-N-(2-propylphenyl)pyridine-4-carboxamide
CID 31870056
ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 129499368
4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59690043
2,3-dimethyl-4-oxo-4-(2-propylanilino)butanoic acid
CID 103497022

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide (CID 59689869) is 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide is CCCc1ccccc1NC(=O)N1CCN(c2ccnc(Cl)n2)CC1C(C)C.
What is the InChIKey of 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide?
The InChIKey is ZTETZBBNHJUKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-4-7-16-8-5-6-9-17(16)24-21(28)27-13-12-26(14-18(27)15(2)3)19-10-11-23-20(22)25-19/h5-6,8-11,15,18H,4,7,12-14H2,1-3H3,(H,24,28).
What are the key properties of 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide?
4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide has a molecular weight of 401.94 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N-(2-propylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 59689869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).