(4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one

C21H22ClN7O2 — CID 154591504

IUPAC(4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
SMILESCc1nc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)nc(N2C(=O)OC[C@@H]2C2CC2)n1
InChIInChI=1S/C21H22ClN7O2/c1-12(17-9-28(11-23-17)16-7-5-15(22)6-8-16)24-19-25-13(2)26-20(27-19)29-18(14-3-4-14)10-31-21(29)30/h5-9,11-12,14,18H,3-4,10H2,1-2H3,(H,24,25,26,27)/t12-,18+/m0/s1
InChIKeyDOFZCEPPYDONOI-KPZWWZAWSA-N
MW439.91 g/mol
LogP3.93
Rot. Bonds6

About (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one

(4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one (PubChem CID 154591504) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
PubChem CID154591504
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Name(4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
SMILESCc1nc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)nc(N2C(=O)OC[C@@H]2C2CC2)n1
InChIInChI=1S/C21H22ClN7O2/c1-12(17-9-28(11-23-17)16-7-5-15(22)6-8-16)24-19-25-13(2)26-20(27-19)29-18(14-3-4-14)10-31-21(29)30/h5-9,11-12,14,18H,3-4,10H2,1-2H3,(H,24,25,26,27)/t12-,18+/m0/s1
InChIKeyDOFZCEPPYDONOI-KPZWWZAWSA-N
XLogP3.93
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one (CID 154591504) is (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one is Cc1nc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)nc(N2C(=O)OC[C@@H]2C2CC2)n1.
What is the InChIKey of (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The InChIKey is DOFZCEPPYDONOI-KPZWWZAWSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-12(17-9-28(11-23-17)16-7-5-15(22)6-8-16)24-19-25-13(2)26-20(27-19)29-18(14-3-4-14)10-31-21(29)30/h5-9,11-12,14,18H,3-4,10H2,1-2H3,(H,24,25,26,27)/t12-,18+/m0/s1.
What are the key properties of (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
(4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one has a molecular weight of 439.91 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[4-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-6-methyl-1,3,5-triazin-2-yl]-4-cyclopropyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 154591504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).