5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one

C12H21N5O — CID 136974575

IUPAC5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCC(C)N1CCC(CNc2nc[nH]c(=O)c2N)C1
InChIInChI=1S/C12H21N5O/c1-8(2)17-4-3-9(6-17)5-14-11-10(13)12(18)16-7-15-11/h7-9H,3-6,13H2,1-2H3,(H2,14,15,16,18)
InChIKeyJIUANXYWEMASTD-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.49
Rot. Bonds4

About 5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one

5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136974575) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136974575
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCC(C)N1CCC(CNc2nc[nH]c(=O)c2N)C1
InChIInChI=1S/C12H21N5O/c1-8(2)17-4-3-9(6-17)5-14-11-10(13)12(18)16-7-15-11/h7-9H,3-6,13H2,1-2H3,(H2,14,15,16,18)
InChIKeyJIUANXYWEMASTD-UHFFFAOYSA-N
XLogP0.49
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136951449
5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136974112
5-amino-4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136973510
5-Amino-8-methyl-2-propan-2-yl-6-(propylamino)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;ethane;2-methylpropane
CID 142198606
2-[[ethylamino-[(4-methyl-1-propan-2-ylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 109699147
5-amino-4-[butyl(methyl)amino]-1H-pyrimidin-6-one
CID 135568285
5-amino-4-[bis(2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 135568292
5-amino-4-(3-methylbutylamino)-1H-pyrimidin-6-one
CID 135575706
5-amino-4-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 135786488
6-(3-Aminopyrrolidin-1-yl)-3,4-dihydropyrimidin-4-one
CID 136562357
5-amino-4-(3-amino-4-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136677204
4-(3-amino-4-methylpyrrolidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136677205

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136974575) is 5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one is CC(C)N1CCC(CNc2nc[nH]c(=O)c2N)C1.
What is the InChIKey of 5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is JIUANXYWEMASTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-8(2)17-4-3-9(6-17)5-14-11-10(13)12(18)16-7-15-11/h7-9H,3-6,13H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136974575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).