(2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone

C17H20N4O3 — CID 155505971

IUPAC(2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cnc(Nc2ccccc2)nc1)N1CC[C@H](O)[C@H](CO)C1
InChIInChI=1S/C17H20N4O3/c22-11-13-10-21(7-6-15(13)23)16(24)12-8-18-17(19-9-12)20-14-4-2-1-3-5-14/h1-5,8-9,13,15,22-23H,6-7,10-11H2,(H,18,19,20)/t13-,15-/m0/s1
InChIKeyGDQXHOWXYMHHRN-ZFWWWQNUSA-N
MW328.37 g/mol
LogP1.04
Rot. Bonds4

About (2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone

(2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 155505971) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID155505971
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cnc(Nc2ccccc2)nc1)N1CC[C@H](O)[C@H](CO)C1
InChIInChI=1S/C17H20N4O3/c22-11-13-10-21(7-6-15(13)23)16(24)12-8-18-17(19-9-12)20-14-4-2-1-3-5-14/h1-5,8-9,13,15,22-23H,6-7,10-11H2,(H,18,19,20)/t13-,15-/m0/s1
InChIKeyGDQXHOWXYMHHRN-ZFWWWQNUSA-N
XLogP1.04
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilinopyrimidin-5-yl)-(4-benzylpiperidin-1-yl)methanone
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(2-anilinopyrimidin-5-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56740872
(2-anilinopyrimidin-5-yl)-(2-ethylpiperidin-1-yl)methanone
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(2-anilinopyrimidin-5-yl)-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
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(9aR)-2-(2-anilinopyrimidine-5-carbonyl)-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95132496
(2-anilinopyrimidin-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
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(2-anilinopyrimidin-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
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(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133291
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
CID 162633644
[2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone (CID 155505971) is (2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1cnc(Nc2ccccc2)nc1)N1CC[C@H](O)[C@H](CO)C1.
What is the InChIKey of (2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is GDQXHOWXYMHHRN-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-11-13-10-21(7-6-15(13)23)16(24)12-8-18-17(19-9-12)20-14-4-2-1-3-5-14/h1-5,8-9,13,15,22-23H,6-7,10-11H2,(H,18,19,20)/t13-,15-/m0/s1.
What are the key properties of (2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone?
(2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 328.37 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilinopyrimidin-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 155505971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).