1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one

C16H27N5O — CID 50973767

IUPAC1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1cnc(N2CCN(C(=O)CC(C)C)CC2)nc1N(C)C
InChIInChI=1S/C16H27N5O/c1-12(2)10-14(22)20-6-8-21(9-7-20)16-17-11-13(3)15(18-16)19(4)5/h11-12H,6-10H2,1-5H3
InChIKeyMHUAGWAHYMMBPM-UHFFFAOYSA-N
MW305.43 g/mol
LogP1.55
Rot. Bonds4

About 1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 50973767) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID50973767
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1cnc(N2CCN(C(=O)CC(C)C)CC2)nc1N(C)C
InChIInChI=1S/C16H27N5O/c1-12(2)10-14(22)20-6-8-21(9-7-20)16-17-11-13(3)15(18-16)19(4)5/h11-12H,6-10H2,1-5H3
InChIKeyMHUAGWAHYMMBPM-UHFFFAOYSA-N
XLogP1.55
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one (CID 50973767) is 1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one is Cc1cnc(N2CCN(C(=O)CC(C)C)CC2)nc1N(C)C.
What is the InChIKey of 1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is MHUAGWAHYMMBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c1-12(2)10-14(22)20-6-8-21(9-7-20)16-17-11-13(3)15(18-16)19(4)5/h11-12H,6-10H2,1-5H3.
What are the key properties of 1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 305.43 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 50973767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).