methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate

C22H25N3O5 — CID 58686496

IUPACmethyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@H]2CCc3c2ccc(C(=O)OC(C)(C)C)c3C)ncn1
InChIInChI=1S/C22H25N3O5/c1-12-13-8-9-16(15(13)7-6-14(12)20(27)30-22(2,3)4)25-19(26)17-10-18(21(28)29-5)24-11-23-17/h6-7,10-11,16H,8-9H2,1-5H3,(H,25,26)/t16-/m0/s1
InChIKeyBQXHNTPXEWKSRF-INIZCTEOSA-N
MW411.46 g/mol
LogP2.94
Rot. Bonds4

About methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate

methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate (PubChem CID 58686496) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
PubChem CID58686496
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namemethyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@H]2CCc3c2ccc(C(=O)OC(C)(C)C)c3C)ncn1
InChIInChI=1S/C22H25N3O5/c1-12-13-8-9-16(15(13)7-6-14(12)20(27)30-22(2,3)4)25-19(26)17-10-18(21(28)29-5)24-11-23-17/h6-7,10-11,16H,8-9H2,1-5H3,(H,25,26)/t16-/m0/s1
InChIKeyBQXHNTPXEWKSRF-INIZCTEOSA-N
XLogP2.94
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate (CID 58686496) is methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate is COC(=O)c1cc(C(=O)N[C@H]2CCc3c2ccc(C(=O)OC(C)(C)C)c3C)ncn1.
What is the InChIKey of methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The InChIKey is BQXHNTPXEWKSRF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-12-13-8-9-16(15(13)7-6-14(12)20(27)30-22(2,3)4)25-19(26)17-10-18(21(28)29-5)24-11-23-17/h6-7,10-11,16H,8-9H2,1-5H3,(H,25,26)/t16-/m0/s1.
What are the key properties of methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 58686496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).