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

C17H20N4O3 — CID 56896953

IUPAC(2-anilinopyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cnc(Nc2ccccc2)nc1)N1CC[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C17H20N4O3/c22-11-12-6-7-21(10-15(12)23)16(24)13-8-18-17(19-9-13)20-14-4-2-1-3-5-14/h1-5,8-9,12,15,22-23H,6-7,10-11H2,(H,18,19,20)/t12-,15+/m1/s1
InChIKeyVZUPGUWSHBOJMA-DOMZBBRYSA-N
MW328.37 g/mol
LogP1.04
Rot. Bonds4

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

(2-anilinopyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 56896953) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2-anilinopyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-anilinopyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID56896953
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(2-anilinopyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cnc(Nc2ccccc2)nc1)N1CC[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C17H20N4O3/c22-11-12-6-7-21(10-15(12)23)16(24)13-8-18-17(19-9-13)20-14-4-2-1-3-5-14/h1-5,8-9,12,15,22-23H,6-7,10-11H2,(H,18,19,20)/t12-,15+/m1/s1
InChIKeyVZUPGUWSHBOJMA-DOMZBBRYSA-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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Frequently Asked Questions

What is the IUPAC name of (2-anilinopyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-anilinopyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (CID 56896953) is (2-anilinopyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-anilinopyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-anilinopyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1cnc(Nc2ccccc2)nc1)N1CC[C@H](CO)[C@@H](O)C1.
What is the InChIKey of (2-anilinopyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is VZUPGUWSHBOJMA-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-11-12-6-7-21(10-15(12)23)16(24)13-8-18-17(19-9-13)20-14-4-2-1-3-5-14/h1-5,8-9,12,15,22-23H,6-7,10-11H2,(H,18,19,20)/t12-,15+/m1/s1.
What are the key properties of (2-anilinopyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
(2-anilinopyrimidin-5-yl)-[(3R,4R)-3-hydroxy-4-(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)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 56896953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).