3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

C19H23FN6O3 — CID 154830671

IUPAC3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCN(c3nc(C4CC4)c(F)c(=O)[nH]3)CC2)c(=O)c1C
InChIInChI=1S/C19H23FN6O3/c1-11-12(2)21-10-26(18(11)29)9-14(27)24-5-7-25(8-6-24)19-22-16(13-3-4-13)15(20)17(28)23-19/h10,13H,3-9H2,1-2H3,(H,22,23,28)
InChIKeySEXMNQQGAUPSLP-UHFFFAOYSA-N
MW402.43 g/mol
LogP0.31
Rot. Bonds4

About 3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one

3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 154830671) has the molecular formula C19H23FN6O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is 3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
PubChem CID154830671
Molecular FormulaC19H23FN6O3
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC Name3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCN(c3nc(C4CC4)c(F)c(=O)[nH]3)CC2)c(=O)c1C
InChIInChI=1S/C19H23FN6O3/c1-11-12(2)21-10-26(18(11)29)9-14(27)24-5-7-25(8-6-24)19-22-16(13-3-4-13)15(20)17(28)23-19/h10,13H,3-9H2,1-2H3,(H,22,23,28)
InChIKeySEXMNQQGAUPSLP-UHFFFAOYSA-N
XLogP0.31
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one (CID 154830671) is 3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC(=O)N2CCN(c3nc(C4CC4)c(F)c(=O)[nH]3)CC2)c(=O)c1C.
What is the InChIKey of 3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is SEXMNQQGAUPSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O3/c1-11-12(2)21-10-26(18(11)29)9-14(27)24-5-7-25(8-6-24)19-22-16(13-3-4-13)15(20)17(28)23-19/h10,13H,3-9H2,1-2H3,(H,22,23,28).
What are the key properties of 3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one?
3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 402.43 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-cyclopropyl-5-fluoro-6-oxo-1H-pyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 154830671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).