1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one

C12H18N4O2 — CID 115265033

IUPAC1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one
SMILESCC(=O)CNc1cc(NC2CCOCC2)ncn1
InChIInChI=1S/C12H18N4O2/c1-9(17)7-13-11-6-12(15-8-14-11)16-10-2-4-18-5-3-10/h6,8,10H,2-5,7H2,1H3,(H2,13,14,15,16)
InChIKeyRNTHKDAGYWLSRF-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.07
Rot. Bonds5

About 1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one

1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one (PubChem CID 115265033) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one
PubChem CID115265033
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one
SMILESCC(=O)CNc1cc(NC2CCOCC2)ncn1
InChIInChI=1S/C12H18N4O2/c1-9(17)7-13-11-6-12(15-8-14-11)16-10-2-4-18-5-3-10/h6,8,10H,2-5,7H2,1H3,(H2,13,14,15,16)
InChIKeyRNTHKDAGYWLSRF-UHFFFAOYSA-N
XLogP1.07
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one?
The IUPAC name of 1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one (CID 115265033) is 1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one.
What is the SMILES notation for 1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one?
The canonical SMILES for 1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one is CC(=O)CNc1cc(NC2CCOCC2)ncn1.
What is the InChIKey of 1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one?
The InChIKey is RNTHKDAGYWLSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9(17)7-13-11-6-12(15-8-14-11)16-10-2-4-18-5-3-10/h6,8,10H,2-5,7H2,1H3,(H2,13,14,15,16).
What are the key properties of 1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one?
1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one has a molecular weight of 250.30 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(oxan-4-ylamino)pyrimidin-4-yl]amino]propan-2-one is sourced from PubChem (CID 115265033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).