[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

C20H26ClN5O — CID 109321239

IUPAC[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCCC(C)Nc1nc(C)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C20H26ClN5O/c1-4-14(2)22-20-23-15(3)12-18(24-20)19(27)26-10-8-25(9-11-26)17-7-5-6-16(21)13-17/h5-7,12-14H,4,8-11H2,1-3H3,(H,22,23,24)
InChIKeyGRSSLWKYCZWGEK-UHFFFAOYSA-N
MW387.92 g/mol
LogP3.61
Rot. Bonds5

About [2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone

[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 109321239) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID109321239
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC Name[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCCC(C)Nc1nc(C)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C20H26ClN5O/c1-4-14(2)22-20-23-15(3)12-18(24-20)19(27)26-10-8-25(9-11-26)17-7-5-6-16(21)13-17/h5-7,12-14H,4,8-11H2,1-3H3,(H,22,23,24)
InChIKeyGRSSLWKYCZWGEK-UHFFFAOYSA-N
XLogP3.61
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]methanone
CID 109320858
[4-(3-methylphenyl)piperazin-1-yl]-[6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]methanone
CID 109319315
[4-(3-chlorophenyl)piperazin-1-yl]-[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]methanone
CID 109321969
azepan-1-yl-[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]methanone
CID 109321261
ethyl 4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109321235
4-[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109321194
[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109320855
[6-(butan-2-ylamino)-3-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109151978
[4-(3-methylphenyl)piperazin-1-yl]-[6-methyl-2-(propylamino)pyrimidin-4-yl]methanone
CID 109318924
[4-(3-chlorophenyl)piperazin-1-yl]-(6-methylpyrimidin-4-yl)methanone
CID 110854458
[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109362356
N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
CID 108958212

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 109321239) is [2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is CCC(C)Nc1nc(C)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of [2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is GRSSLWKYCZWGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-4-14(2)22-20-23-15(3)12-18(24-20)19(27)26-10-8-25(9-11-26)17-7-5-6-16(21)13-17/h5-7,12-14H,4,8-11H2,1-3H3,(H,22,23,24).
What are the key properties of [2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 387.92 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109321239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).