[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C26H29ClN4O3 — CID 10195636

IUPAC[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCn1c(-c2ccc(N(C)C)cc2Cl)nc(C)c(N[C@@H]2c3ccccc3C[C@@H]2OC(C)=O)c1=O
InChIInChI=1S/C26H29ClN4O3/c1-6-31-25(20-12-11-18(30(4)5)14-21(20)27)28-15(2)23(26(31)33)29-24-19-10-8-7-9-17(19)13-22(24)34-16(3)32/h7-12,14,22,24,29H,6,13H2,1-5H3/t22-,24+/m0/s1
InChIKeySXZVOIZBKUJIJA-LADGPHEKSA-N
MW481.00 g/mol
LogP4.60
Rot. Bonds6

About [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 10195636) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID10195636
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCn1c(-c2ccc(N(C)C)cc2Cl)nc(C)c(N[C@@H]2c3ccccc3C[C@@H]2OC(C)=O)c1=O
InChIInChI=1S/C26H29ClN4O3/c1-6-31-25(20-12-11-18(30(4)5)14-21(20)27)28-15(2)23(26(31)33)29-24-19-10-8-7-9-17(19)13-22(24)34-16(3)32/h7-12,14,22,24,29H,6,13H2,1-5H3/t22-,24+/m0/s1
InChIKeySXZVOIZBKUJIJA-LADGPHEKSA-N
XLogP4.60
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 10195636) is [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CCn1c(-c2ccc(N(C)C)cc2Cl)nc(C)c(N[C@@H]2c3ccccc3C[C@@H]2OC(C)=O)c1=O.
What is the InChIKey of [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is SXZVOIZBKUJIJA-LADGPHEKSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-6-31-25(20-12-11-18(30(4)5)14-21(20)27)28-15(2)23(26(31)33)29-24-19-10-8-7-9-17(19)13-22(24)34-16(3)32/h7-12,14,22,24,29H,6,13H2,1-5H3/t22-,24+/m0/s1.
What are the key properties of [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 481.00 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 10195636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).