4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one

C13H22N4O — CID 136781013

IUPAC4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCCCCN(CC1CCCN1)c1cc(=O)[nH]cn1
InChIInChI=1S/C13H22N4O/c1-2-3-7-17(9-11-5-4-6-14-11)12-8-13(18)16-10-15-12/h8,10-11,14H,2-7,9H2,1H3,(H,15,16,18)
InChIKeyPVNNHKBJNATRLE-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.13
Rot. Bonds6

About 4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one

4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136781013) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
PubChem CID136781013
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCCCCN(CC1CCCN1)c1cc(=O)[nH]cn1
InChIInChI=1S/C13H22N4O/c1-2-3-7-17(9-11-5-4-6-14-11)12-8-13(18)16-10-15-12/h8,10-11,14H,2-7,9H2,1H3,(H,15,16,18)
InChIKeyPVNNHKBJNATRLE-UHFFFAOYSA-N
XLogP1.13
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-Aminopiperidin-1-yl)-3,4-dihydropyrimidin-4-one dihydrochloride
CID 139026488
1-(1-Methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea
CID 138025529
4-[butan-2-yl(ethyl)amino]-1H-pyrimidin-6-one
CID 136449958
4-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 136957359
4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136978103
6-(3,6-Diazabicyclo[3.2.1]octan-6-yl)-3-methylpyrimidin-4-one
CID 139427171
6-Methyl-3-[(pyrrolidin-2-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 61685918
3-[2-(Ethylamino)pentyl]pyrimidin-4-one
CID 63768305
3-[2-(Methylamino)pentyl]pyrimidin-4-one
CID 63768306
3-[(Pyrrolidin-2-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 63769367
3-[2-(Propylamino)pentyl]pyrimidin-4-one
CID 63769697
2-(1-Aminoethyl)-3-methyl-6-pyrrolidin-1-ylpyrimidin-4-one
CID 84687778

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (CID 136781013) is 4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is CCCCN(CC1CCCN1)c1cc(=O)[nH]cn1.
What is the InChIKey of 4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is PVNNHKBJNATRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-2-3-7-17(9-11-5-4-6-14-11)12-8-13(18)16-10-15-12/h8,10-11,14H,2-7,9H2,1H3,(H,15,16,18).
What are the key properties of 4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 250.35 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136781013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).