[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

C17H27N5O3 — CID 56749203

IUPAC[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1CCC(O)(CO)CC1
InChIInChI=1S/C17H27N5O3/c1-13-14(15(24)21-5-3-17(25,12-23)4-6-21)11-18-16(19-13)22-9-7-20(2)8-10-22/h11,23,25H,3-10,12H2,1-2H3
InChIKeyBGNAROSMAACGDM-UHFFFAOYSA-N
MW349.44 g/mol
LogP-0.50
Rot. Bonds3

About [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 56749203) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
PubChem CID56749203
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1CCC(O)(CO)CC1
InChIInChI=1S/C17H27N5O3/c1-13-14(15(24)21-5-3-17(25,12-23)4-6-21)11-18-16(19-13)22-9-7-20(2)8-10-22/h11,23,25H,3-10,12H2,1-2H3
InChIKeyBGNAROSMAACGDM-UHFFFAOYSA-N
XLogP-0.50
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (CID 56749203) is [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is Cc1nc(N2CCN(C)CC2)ncc1C(=O)N1CCC(O)(CO)CC1.
What is the InChIKey of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is BGNAROSMAACGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-13-14(15(24)21-5-3-17(25,12-23)4-6-21)11-18-16(19-13)22-9-7-20(2)8-10-22/h11,23,25H,3-10,12H2,1-2H3.
What are the key properties of [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 349.44 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 56749203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).