4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one

C13H17N5O — CID 115265111

IUPAC4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one
SMILESCC(=O)CCNc1cc(NCc2ccc[nH]2)ncn1
InChIInChI=1S/C13H17N5O/c1-10(19)4-6-15-12-7-13(18-9-17-12)16-8-11-3-2-5-14-11/h2-3,5,7,9,14H,4,6,8H2,1H3,(H2,15,16,17,18)
InChIKeyKZVJSFYZJONNAY-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.81
Rot. Bonds7

About 4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one

4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one (PubChem CID 115265111) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one.

Molecular Properties

Compound Name4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one
PubChem CID115265111
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one
SMILESCC(=O)CCNc1cc(NCc2ccc[nH]2)ncn1
InChIInChI=1S/C13H17N5O/c1-10(19)4-6-15-12-7-13(18-9-17-12)16-8-11-3-2-5-14-11/h2-3,5,7,9,14H,4,6,8H2,1H3,(H2,15,16,17,18)
InChIKeyKZVJSFYZJONNAY-UHFFFAOYSA-N
XLogP1.81
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]propanoic acid
CID 115264329
4-N-(1-aminopropan-2-yl)-6-N-(1H-pyrrol-2-ylmethyl)pyrimidine-4,6-diamine
CID 115263775
6-N-ethyl-4-N-[2-(1H-pyrrol-2-yl)ethyl]pyrimidine-4,6-diamine
CID 115265704
6-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]pyrimidin-4-amine
CID 75483789
methyl-[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]cyanamide
CID 115266088
N-[4-methyl-3-(1H-pyrrol-2-ylmethylamino)phenyl]acetamide
CID 55060453
3-[[6-(ethylamino)pyrimidin-4-yl]amino]propanamide
CID 80786995
N,N'-bis(1H-pyrrol-2-ylmethyl)oxamide
CID 126500406
4-amino-N-(1H-pyrrol-2-ylmethyl)pentanamide
CID 115156710
2-methyl-N-(1H-pyrrol-2-ylmethyl)propanamide
CID 110374909
methyl 3-[(6-methylpyrimidin-4-yl)amino]propanoate
CID 61225699
3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 82484902

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one?
The IUPAC name of 4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one (CID 115265111) is 4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one.
What is the SMILES notation for 4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one?
The canonical SMILES for 4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one is CC(=O)CCNc1cc(NCc2ccc[nH]2)ncn1.
What is the InChIKey of 4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one?
The InChIKey is KZVJSFYZJONNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-10(19)4-6-15-12-7-13(18-9-17-12)16-8-11-3-2-5-14-11/h2-3,5,7,9,14H,4,6,8H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one?
4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one has a molecular weight of 259.31 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one is sourced from PubChem (CID 115265111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).