(2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone

C18H23N5O2 — CID 95869933

IUPAC(2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2cnc(N)nc2-c2ccccc2)C[C@@H]1CCO
InChIInChI=1S/C18H23N5O2/c1-22-8-9-23(12-14(22)7-10-24)17(25)15-11-20-18(19)21-16(15)13-5-3-2-4-6-13/h2-6,11,14,24H,7-10,12H2,1H3,(H2,19,20,21)/t14-/m0/s1
InChIKeyLKKKBPHBESOCDI-AWEZNQCLSA-N
MW341.42 g/mol
LogP0.86
Rot. Bonds4

About (2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone

(2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone (PubChem CID 95869933) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
PubChem CID95869933
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2cnc(N)nc2-c2ccccc2)C[C@@H]1CCO
InChIInChI=1S/C18H23N5O2/c1-22-8-9-23(12-14(22)7-10-24)17(25)15-11-20-18(19)21-16(15)13-5-3-2-4-6-13/h2-6,11,14,24H,7-10,12H2,1H3,(H2,19,20,21)/t14-/m0/s1
InChIKeyLKKKBPHBESOCDI-AWEZNQCLSA-N
XLogP0.86
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-4-phenylpyrimidin-5-yl)-(1-ethyl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 138379054
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-amino-4-phenylpyrimidin-5-yl)methanone
CID 163317399
(2-amino-4-phenylpyrimidin-5-yl)-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
CID 133266763
(2-amino-4-phenylpyrimidin-5-yl)-(4-piperidin-4-ylpiperidin-1-yl)methanone
CID 146044137
(2-amino-4-phenylpyrimidin-5-yl)-[2-(cyclohexylmethyl)morpholin-4-yl]methanone
CID 56873611
(2-amino-4-phenylpyrimidin-5-yl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70758350
[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone
CID 99932198
(2-amino-4-phenylpyrimidin-5-yl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133119367
2-amino-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-4-phenylpyrimidine-5-carboxamide
CID 74249805
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-4-phenylpyrimidine-5-carboxamide
CID 155509787
(2-amino-4-phenylpyrimidin-5-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163316767
methyl 2-amino-4-phenylpyrimidine-5-carboxylate
CID 15398885

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone?
The IUPAC name of (2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone (CID 95869933) is (2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone is CN1CCN(C(=O)c2cnc(N)nc2-c2ccccc2)C[C@@H]1CCO.
What is the InChIKey of (2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone?
The InChIKey is LKKKBPHBESOCDI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-22-8-9-23(12-14(22)7-10-24)17(25)15-11-20-18(19)21-16(15)13-5-3-2-4-6-13/h2-6,11,14,24H,7-10,12H2,1H3,(H2,19,20,21)/t14-/m0/s1.
What are the key properties of (2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone?
(2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone has a molecular weight of 341.42 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 95869933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).