1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol

C18H21ClN4O — CID 128729363

IUPAC1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2cc(N3Cc4ccc(Cl)cc4C3)ncn2)C1
InChIInChI=1S/C18H21ClN4O/c1-12(24)13-4-5-22(8-13)17-7-18(21-11-20-17)23-9-14-2-3-16(19)6-15(14)10-23/h2-3,6-7,11-13,24H,4-5,8-10H2,1H3
InChIKeyYWYNIQSPVMFKKC-UHFFFAOYSA-N
MW344.85 g/mol
LogP2.86
Rot. Bonds3

About 1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol

1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol (PubChem CID 128729363) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is 1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
PubChem CID128729363
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2cc(N3Cc4ccc(Cl)cc4C3)ncn2)C1
InChIInChI=1S/C18H21ClN4O/c1-12(24)13-4-5-22(8-13)17-7-18(21-11-20-17)23-9-14-2-3-16(19)6-15(14)10-23/h2-3,6-7,11-13,24H,4-5,8-10H2,1H3
InChIKeyYWYNIQSPVMFKKC-UHFFFAOYSA-N
XLogP2.86
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol (CID 128729363) is 1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol is CC(O)C1CCN(c2cc(N3Cc4ccc(Cl)cc4C3)ncn2)C1.
What is the InChIKey of 1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol?
The InChIKey is YWYNIQSPVMFKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-12(24)13-4-5-22(8-13)17-7-18(21-11-20-17)23-9-14-2-3-16(19)6-15(14)10-23/h2-3,6-7,11-13,24H,4-5,8-10H2,1H3.
What are the key properties of 1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol?
1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol has a molecular weight of 344.85 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(5-chloro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 128729363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).