1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one

C18H31N5O — CID 50949225

IUPAC1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCCc1cc(NCC2CCN(C(=O)C(C)C)CC2)nc(N(C)C)n1
InChIInChI=1S/C18H31N5O/c1-6-15-11-16(21-18(20-15)22(4)5)19-12-14-7-9-23(10-8-14)17(24)13(2)3/h11,13-14H,6-10,12H2,1-5H3,(H,19,20,21)
InChIKeyTUQFBUKZNWDXLU-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.41
Rot. Bonds6

About 1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 50949225) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID50949225
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCCc1cc(NCC2CCN(C(=O)C(C)C)CC2)nc(N(C)C)n1
InChIInChI=1S/C18H31N5O/c1-6-15-11-16(21-18(20-15)22(4)5)19-12-14-7-9-23(10-8-14)17(24)13(2)3/h11,13-14H,6-10,12H2,1-5H3,(H,19,20,21)
InChIKeyTUQFBUKZNWDXLU-UHFFFAOYSA-N
XLogP2.41
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one (CID 50949225) is 1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one is CCc1cc(NCC2CCN(C(=O)C(C)C)CC2)nc(N(C)C)n1.
What is the InChIKey of 1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is TUQFBUKZNWDXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-6-15-11-16(21-18(20-15)22(4)5)19-12-14-7-9-23(10-8-14)17(24)13(2)3/h11,13-14H,6-10,12H2,1-5H3,(H,19,20,21).
What are the key properties of 1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 333.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 50949225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).