4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine

C21H25N5O3 — CID 69270387

IUPAC4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine
SMILESCOc1ccc2c(N3CCCC(Cc4cncnc4)C3)nnc(OC)c2c1OC
InChIInChI=1S/C21H25N5O3/c1-27-17-7-6-16-18(19(17)28-2)21(29-3)25-24-20(16)26-8-4-5-14(12-26)9-15-10-22-13-23-11-15/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3
InChIKeyMBMWYGPRTJBCIR-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.90
Rot. Bonds6

About 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine

4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine (PubChem CID 69270387) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine.

Molecular Properties

Compound Name4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine
PubChem CID69270387
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine
SMILESCOc1ccc2c(N3CCCC(Cc4cncnc4)C3)nnc(OC)c2c1OC
InChIInChI=1S/C21H25N5O3/c1-27-17-7-6-16-18(19(17)28-2)21(29-3)25-24-20(16)26-8-4-5-14(12-26)9-15-10-22-13-23-11-15/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3
InChIKeyMBMWYGPRTJBCIR-UHFFFAOYSA-N
XLogP2.90
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6,7-dimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine
CID 24876981
1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline
CID 106542924
bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium
CID 175457534
5-methoxy-6-[3-(methoxymethyl)piperidin-1-yl]-N-methylpyrimidin-4-amine
CID 106590175
4-[3-[(4-methylphenyl)methyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 53230258
4-[4-[3-[(5-methoxy-1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholine
CID 71202760
3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
CID 42595056
4-[4-[3-[(2-methoxy-1,3-thiazol-4-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholine
CID 71202759
[(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid
CID 166527093
[1-[6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133348274
2-[1-(6-methoxy-5-methylpyrimidin-4-yl)piperidin-3-yl]acetic acid
CID 66332132
4-[1-(8-fluoro-7-methoxyquinazolin-4-yl)piperidin-3-yl]morpholine
CID 154763946

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine?
The IUPAC name of 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine (CID 69270387) is 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine.
What is the SMILES notation for 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine?
The canonical SMILES for 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine is COc1ccc2c(N3CCCC(Cc4cncnc4)C3)nnc(OC)c2c1OC.
What is the InChIKey of 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine?
The InChIKey is MBMWYGPRTJBCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-27-17-7-6-16-18(19(17)28-2)21(29-3)25-24-20(16)26-8-4-5-14(12-26)9-15-10-22-13-23-11-15/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3.
What are the key properties of 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine?
4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine has a molecular weight of 395.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethoxy-1-[3-(pyrimidin-5-ylmethyl)piperidin-1-yl]phthalazine is sourced from PubChem (CID 69270387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).