(4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one

C19H21ClFN5O2 — CID 159317561

IUPAC(4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one
SMILESCC[C@H](C)[C@H]1CN(c2ncc(F)cn2)C(=O)N1CC(=O)Cc1cc(Cl)ccn1
InChIInChI=1S/C19H21ClFN5O2/c1-3-12(2)17-11-26(18-23-8-14(21)9-24-18)19(28)25(17)10-16(27)7-15-6-13(20)4-5-22-15/h4-6,8-9,12,17H,3,7,10-11H2,1-2H3/t12-,17+/m0/s1
InChIKeyLDIJYJHTOCSZTH-YVEFUNNKSA-N
MW405.86 g/mol
LogP3.13
Rot. Bonds7

About (4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one

(4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one (PubChem CID 159317561) has the molecular formula C19H21ClFN5O2 and a molecular weight of 405.86 g/mol. Its IUPAC name is (4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one
PubChem CID159317561
Molecular FormulaC19H21ClFN5O2
Molecular Weight405.86 g/mol
Exact Mass405.14
IUPAC Name(4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one
SMILESCC[C@H](C)[C@H]1CN(c2ncc(F)cn2)C(=O)N1CC(=O)Cc1cc(Cl)ccn1
InChIInChI=1S/C19H21ClFN5O2/c1-3-12(2)17-11-26(18-23-8-14(21)9-24-18)19(28)25(17)10-16(27)7-15-6-13(20)4-5-22-15/h4-6,8-9,12,17H,3,7,10-11H2,1-2H3/t12-,17+/m0/s1
InChIKeyLDIJYJHTOCSZTH-YVEFUNNKSA-N
XLogP3.13
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one?
The IUPAC name of (4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one (CID 159317561) is (4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one.
What is the SMILES notation for (4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one?
The canonical SMILES for (4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one is CC[C@H](C)[C@H]1CN(c2ncc(F)cn2)C(=O)N1CC(=O)Cc1cc(Cl)ccn1.
What is the InChIKey of (4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one?
The InChIKey is LDIJYJHTOCSZTH-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H21ClFN5O2/c1-3-12(2)17-11-26(18-23-8-14(21)9-24-18)19(28)25(17)10-16(27)7-15-6-13(20)4-5-22-15/h4-6,8-9,12,17H,3,7,10-11H2,1-2H3/t12-,17+/m0/s1.
What are the key properties of (4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one?
(4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one has a molecular weight of 405.86 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-butan-2-yl]-3-[3-(4-chloro-2-pyridinyl)-2-oxopropyl]-1-(5-fluoropyrimidin-2-yl)imidazolidin-2-one is sourced from PubChem (CID 159317561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).