1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one

C23H28FN5O2S — CID 134553564

IUPAC1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one
SMILESC[C@@H](NCCCCc1nccc(N2CC(=S)NC2=O)n1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H28FN5O2S/c1-15(17-7-8-18(24)19(12-17)31-14-16-5-6-16)25-10-3-2-4-20-26-11-9-21(27-20)29-13-22(32)28-23(29)30/h7-9,11-12,15-16,25H,2-6,10,13-14H2,1H3,(H,28,30,32)/t15-/m1/s1
InChIKeyUOTYBJXOUJWJDR-OAHLLOKOSA-N
MW457.58 g/mol
LogP3.93
Rot. Bonds11

About 1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one

1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one (PubChem CID 134553564) has the molecular formula C23H28FN5O2S and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one
PubChem CID134553564
Molecular FormulaC23H28FN5O2S
Molecular Weight457.58 g/mol
Exact Mass457.19
IUPAC Name1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one
SMILESC[C@@H](NCCCCc1nccc(N2CC(=S)NC2=O)n1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H28FN5O2S/c1-15(17-7-8-18(24)19(12-17)31-14-16-5-6-16)25-10-3-2-4-20-26-11-9-21(27-20)29-13-22(32)28-23(29)30/h7-9,11-12,15-16,25H,2-6,10,13-14H2,1H3,(H,28,30,32)/t15-/m1/s1
InChIKeyUOTYBJXOUJWJDR-OAHLLOKOSA-N
XLogP3.93
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one?
The IUPAC name of 1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one (CID 134553564) is 1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one.
What is the SMILES notation for 1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one?
The canonical SMILES for 1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one is C[C@@H](NCCCCc1nccc(N2CC(=S)NC2=O)n1)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one?
The InChIKey is UOTYBJXOUJWJDR-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28FN5O2S/c1-15(17-7-8-18(24)19(12-17)31-14-16-5-6-16)25-10-3-2-4-20-26-11-9-21(27-20)29-13-22(32)28-23(29)30/h7-9,11-12,15-16,25H,2-6,10,13-14H2,1H3,(H,28,30,32)/t15-/m1/s1.
What are the key properties of 1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one?
1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one has a molecular weight of 457.58 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one is sourced from PubChem (CID 134553564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).