(3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one

C24H24ClN5O2 — CID 66981702

IUPAC(3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
SMILESCC1(Cl)C=NC(Nc2ccc3c(c2)[C@@H]2NC(=O)O[C@@H]2C3)=NC1Nc1cccc2c1CCC2
InChIInChI=1S/C24H24ClN5O2/c1-24(25)12-26-22(30-21(24)28-18-7-3-5-13-4-2-6-16(13)18)27-15-9-8-14-10-19-20(17(14)11-15)29-23(31)32-19/h3,5,7-9,11-12,19-21,28H,2,4,6,10H2,1H3,(H,27,30)(H,29,31)/t19-,20+,21?,24?/m1/s1
InChIKeyDFSHLWOLFJGTEN-YAQHWNNOSA-N
MW449.94 g/mol
LogP4.17
Rot. Bonds3

About (3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one

(3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one (PubChem CID 66981702) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is (3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
PubChem CID66981702
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name(3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
SMILESCC1(Cl)C=NC(Nc2ccc3c(c2)[C@@H]2NC(=O)O[C@@H]2C3)=NC1Nc1cccc2c1CCC2
InChIInChI=1S/C24H24ClN5O2/c1-24(25)12-26-22(30-21(24)28-18-7-3-5-13-4-2-6-16(13)18)27-15-9-8-14-10-19-20(17(14)11-15)29-23(31)32-19/h3,5,7-9,11-12,19-21,28H,2,4,6,10H2,1H3,(H,27,30)(H,29,31)/t19-,20+,21?,24?/m1/s1
InChIKeyDFSHLWOLFJGTEN-YAQHWNNOSA-N
XLogP4.17
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one (CID 66981702) is (3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one is CC1(Cl)C=NC(Nc2ccc3c(c2)[C@@H]2NC(=O)O[C@@H]2C3)=NC1Nc1cccc2c1CCC2.
What is the InChIKey of (3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is DFSHLWOLFJGTEN-YAQHWNNOSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-24(25)12-26-22(30-21(24)28-18-7-3-5-13-4-2-6-16(13)18)27-15-9-8-14-10-19-20(17(14)11-15)29-23(31)32-19/h3,5,7-9,11-12,19-21,28H,2,4,6,10H2,1H3,(H,27,30)(H,29,31)/t19-,20+,21?,24?/m1/s1.
What are the key properties of (3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 449.94 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 66981702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).