2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one

C25H29ClN4O2 — CID 10217029

IUPAC2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2Cl)n(C)c1=O
InChIInChI=1S/C25H29ClN4O2/c1-6-32-21-13-16-9-7-8-10-18(16)23(21)28-22-15(2)27-24(30(5)25(22)31)19-12-11-17(29(3)4)14-20(19)26/h7-12,14,21,23,28H,6,13H2,1-5H3/t21-,23+/m0/s1
InChIKeyUUYFQNBOAGJVNK-JTHBVZDNSA-N
MW452.99 g/mol
LogP4.59
Rot. Bonds6

About 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one

2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one (PubChem CID 10217029) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one
PubChem CID10217029
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2Cl)n(C)c1=O
InChIInChI=1S/C25H29ClN4O2/c1-6-32-21-13-16-9-7-8-10-18(16)23(21)28-22-15(2)27-24(30(5)25(22)31)19-12-11-17(29(3)4)14-20(19)26/h7-12,14,21,23,28H,6,13H2,1-5H3/t21-,23+/m0/s1
InChIKeyUUYFQNBOAGJVNK-JTHBVZDNSA-N
XLogP4.59
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one (CID 10217029) is 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one is CCO[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2Cl)n(C)c1=O.
What is the InChIKey of 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one?
The InChIKey is UUYFQNBOAGJVNK-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-6-32-21-13-16-9-7-8-10-18(16)23(21)28-22-15(2)27-24(30(5)25(22)31)19-12-11-17(29(3)4)14-20(19)26/h7-12,14,21,23,28H,6,13H2,1-5H3/t21-,23+/m0/s1.
What are the key properties of 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one?
2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one has a molecular weight of 452.99 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(dimethylamino)phenyl]-5-[[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 10217029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).