1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone

C19H19ClN4O3 — CID 133433503

IUPAC1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(Cl)nc(C3CC3)n2)CC1
InChIInChI=1S/C19H19ClN4O3/c20-16-10-17(22-18(21-16)12-1-2-12)23-5-7-24(8-6-23)19(25)13-3-4-14-15(9-13)27-11-26-14/h3-4,9-10,12H,1-2,5-8,11H2
InChIKeyIIARZQCLIDFQLT-UHFFFAOYSA-N
MW386.84 g/mol
LogP2.70
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 133433503) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID133433503
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Name1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(Cl)nc(C3CC3)n2)CC1
InChIInChI=1S/C19H19ClN4O3/c20-16-10-17(22-18(21-16)12-1-2-12)23-5-7-24(8-6-23)19(25)13-3-4-14-15(9-13)27-11-26-14/h3-4,9-10,12H,1-2,5-8,11H2
InChIKeyIIARZQCLIDFQLT-UHFFFAOYSA-N
XLogP2.70
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 133418346
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CID 70704069
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CID 36886342
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
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CID 50946556
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CID 660185
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CID 42799625
1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121035129
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 71837275
1,3-benzodioxol-5-yl-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 133433503) is 1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(Cl)nc(C3CC3)n2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is IIARZQCLIDFQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c20-16-10-17(22-18(21-16)12-1-2-12)23-5-7-24(8-6-23)19(25)13-3-4-14-15(9-13)27-11-26-14/h3-4,9-10,12H,1-2,5-8,11H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 386.84 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 133433503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).