1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea

C16H21N5O3 — CID 136662660

IUPAC1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea
SMILESCc1cc(=O)[nH]c(N2CCC(NC(=O)NCc3ccco3)CC2)n1
InChIInChI=1S/C16H21N5O3/c1-11-9-14(22)20-15(18-11)21-6-4-12(5-7-21)19-16(23)17-10-13-3-2-8-24-13/h2-3,8-9,12H,4-7,10H2,1H3,(H2,17,19,23)(H,18,20,22)
InChIKeyQRQGXXOBOKNVDF-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.14
Rot. Bonds4

About 1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea

1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea (PubChem CID 136662660) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea
PubChem CID136662660
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea
SMILESCc1cc(=O)[nH]c(N2CCC(NC(=O)NCc3ccco3)CC2)n1
InChIInChI=1S/C16H21N5O3/c1-11-9-14(22)20-15(18-11)21-6-4-12(5-7-21)19-16(23)17-10-13-3-2-8-24-13/h2-3,8-9,12H,4-7,10H2,1H3,(H2,17,19,23)(H,18,20,22)
InChIKeyQRQGXXOBOKNVDF-UHFFFAOYSA-N
XLogP1.14
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea (CID 136662660) is 1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea is Cc1cc(=O)[nH]c(N2CCC(NC(=O)NCc3ccco3)CC2)n1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea?
The InChIKey is QRQGXXOBOKNVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-11-9-14(22)20-15(18-11)21-6-4-12(5-7-21)19-16(23)17-10-13-3-2-8-24-13/h2-3,8-9,12H,4-7,10H2,1H3,(H2,17,19,23)(H,18,20,22).
What are the key properties of 1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea?
1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea has a molecular weight of 331.38 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]urea is sourced from PubChem (CID 136662660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).