2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C14H21N3O2 — CID 136630000

IUPAC2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCC2CCCC2)nc2c1COCC2
InChIInChI=1S/C14H21N3O2/c18-14-11-9-19-6-5-12(11)16-13(17-14)8-15-7-10-3-1-2-4-10/h10,15H,1-9H2,(H,16,17,18)
InChIKeyQKKQLFJSXRBDID-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.12
Rot. Bonds4

About 2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136630000) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136630000
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCC2CCCC2)nc2c1COCC2
InChIInChI=1S/C14H21N3O2/c18-14-11-9-19-6-5-12(11)16-13(17-14)8-15-7-10-3-1-2-4-10/h10,15H,1-9H2,(H,16,17,18)
InChIKeyQKKQLFJSXRBDID-UHFFFAOYSA-N
XLogP1.12
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-((2-fluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627235
2-(3,3-Difluorocyclopentyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 137010989
2-(Aminomethyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741894
2-((isobutylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244071
2-((propylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244072
2-(Methylaminomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136244073
2-[(Cyclopropylmethyl-amino)-methyl]-3,5,7,8-tetrahydro-pyrano[4,3-d]pyrimidin-4-one
CID 136244074
2-((neopentylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627190
N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
CID 136627212
(R)-2-((1-cyclopropylethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627222
2-[(1-Cyclopropylethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136627223
(S)-2-((sec-butylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627225

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136630000) is 2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(CNCC2CCCC2)nc2c1COCC2.
What is the InChIKey of 2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is QKKQLFJSXRBDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c18-14-11-9-19-6-5-12(11)16-13(17-14)8-15-7-10-3-1-2-4-10/h10,15H,1-9H2,(H,16,17,18).
What are the key properties of 2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 263.34 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclopentylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136630000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).