[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone

C14H22N4O2 — CID 95613262

IUPAC[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCC[C@H](O)CN1CCN(C(=O)c2ccnc(C)n2)CC1
InChIInChI=1S/C14H22N4O2/c1-3-12(19)10-17-6-8-18(9-7-17)14(20)13-4-5-15-11(2)16-13/h4-5,12,19H,3,6-10H2,1-2H3/t12-/m0/s1
InChIKeyAYVVNNPVQTTXRK-LBPRGKRZSA-N
MW278.36 g/mol
LogP0.31
Rot. Bonds4

About [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone

[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone (PubChem CID 95613262) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
PubChem CID95613262
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCC[C@H](O)CN1CCN(C(=O)c2ccnc(C)n2)CC1
InChIInChI=1S/C14H22N4O2/c1-3-12(19)10-17-6-8-18(9-7-17)14(20)13-4-5-15-11(2)16-13/h4-5,12,19H,3,6-10H2,1-2H3/t12-/m0/s1
InChIKeyAYVVNNPVQTTXRK-LBPRGKRZSA-N
XLogP0.31
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-hydroxypropyl)piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 56802501
[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 95351719
1-[4-(2-methylpyrimidine-4-carbonyl)piperazin-1-yl]ethanone
CID 47255982
[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 95613160
[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 95312025
(4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone
CID 123694464
[2-(butan-2-ylamino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109297095
(2-methylpyrimidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55854973
[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 95758749
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone
CID 95613153
[5-(furan-2-yl)-1,3-oxazol-4-yl]-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 86950816
(2-ethoxyphenyl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95613064

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone?
The IUPAC name of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone (CID 95613262) is [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone.
What is the SMILES notation for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone?
The canonical SMILES for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone is CC[C@H](O)CN1CCN(C(=O)c2ccnc(C)n2)CC1.
What is the InChIKey of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone?
The InChIKey is AYVVNNPVQTTXRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-12(19)10-17-6-8-18(9-7-17)14(20)13-4-5-15-11(2)16-13/h4-5,12,19H,3,6-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone?
[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone has a molecular weight of 278.36 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(2-methylpyrimidin-4-yl)methanone is sourced from PubChem (CID 95613262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).