1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one

C16H20N6O — CID 110270125

IUPAC1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2cc(Nc3ncccn3)nc(C)n2)C1
InChIInChI=1S/C16H20N6O/c1-3-15(23)22-8-5-12(10-22)13-9-14(20-11(2)19-13)21-16-17-6-4-7-18-16/h4,6-7,9,12H,3,5,8,10H2,1-2H3,(H,17,18,19,20,21)
InChIKeyBMWYLEGHCJFNON-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.04
Rot. Bonds4

About 1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one

1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 110270125) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID110270125
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2cc(Nc3ncccn3)nc(C)n2)C1
InChIInChI=1S/C16H20N6O/c1-3-15(23)22-8-5-12(10-22)13-9-14(20-11(2)19-13)21-16-17-6-4-7-18-16/h4,6-7,9,12H,3,5,8,10H2,1-2H3,(H,17,18,19,20,21)
InChIKeyBMWYLEGHCJFNON-UHFFFAOYSA-N
XLogP2.04
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one (CID 110270125) is 1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(c2cc(Nc3ncccn3)nc(C)n2)C1.
What is the InChIKey of 1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is BMWYLEGHCJFNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-3-15(23)22-8-5-12(10-22)13-9-14(20-11(2)19-13)21-16-17-6-4-7-18-16/h4,6-7,9,12H,3,5,8,10H2,1-2H3,(H,17,18,19,20,21).
What are the key properties of 1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one?
1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 312.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 110270125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).