(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone

C24H31N5O3 — CID 135144580

IUPAC(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(c3ccccc3)CC2)ncc1C(=O)N1CC2CC(O)C(O)CC2C1
InChIInChI=1S/C24H31N5O3/c1-16-20(23(32)29-14-17-11-21(30)22(31)12-18(17)15-29)13-25-24(26-16)28-9-7-27(8-10-28)19-5-3-2-4-6-19/h2-6,13,17-18,21-22,30-31H,7-12,14-15H2,1H3
InChIKeyKPCLNCJKOVKNGZ-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.32
Rot. Bonds3

About (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone

(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 135144580) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
PubChem CID135144580
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(c3ccccc3)CC2)ncc1C(=O)N1CC2CC(O)C(O)CC2C1
InChIInChI=1S/C24H31N5O3/c1-16-20(23(32)29-14-17-11-21(30)22(31)12-18(17)15-29)13-25-24(26-16)28-9-7-27(8-10-28)19-5-3-2-4-6-19/h2-6,13,17-18,21-22,30-31H,7-12,14-15H2,1H3
InChIKeyKPCLNCJKOVKNGZ-UHFFFAOYSA-N
XLogP1.32
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone with MolForge

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Related Compounds

(5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 158958236
[4-(4-fluorophenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 46345558
[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-(3-pyridin-2-ylazetidin-1-yl)methanone
CID 56901001
2-(4-phenylpiperazin-1-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 91888334
[4-(3-chlorophenyl)piperazin-1-yl]-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
CID 20959527
(3S,4S)-4-cyclopropyl-1-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72869164
[4-(4-fluorophenyl)piperazin-1-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 99635559
(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone
CID 126446397
4-amino-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 53143912
azepan-1-yl-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 20959621
[2-[(4-methoxyphenyl)methylamino]-4-methylpyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 20959729
4-methyl-2-(3-phenylpyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 83178302

Frequently Asked Questions

What is the IUPAC name of (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone (CID 135144580) is (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone is Cc1nc(N2CCN(c3ccccc3)CC2)ncc1C(=O)N1CC2CC(O)C(O)CC2C1.
What is the InChIKey of (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is KPCLNCJKOVKNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16-20(23(32)29-14-17-11-21(30)22(31)12-18(17)15-29)13-25-24(26-16)28-9-7-27(8-10-28)19-5-3-2-4-6-19/h2-6,13,17-18,21-22,30-31H,7-12,14-15H2,1H3.
What are the key properties of (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone?
(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 437.54 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 135144580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).