(4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one

C21H33N7O — CID 130469705

IUPAC(4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one
SMILESCC(C)CCn1cnc([C@H](C)Nc2nccc(N3C(=O)N(C)C[C@@H]3C(C)C)n2)c1
InChIInChI=1S/C21H33N7O/c1-14(2)8-10-27-11-17(23-13-27)16(5)24-20-22-9-7-19(25-20)28-18(15(3)4)12-26(6)21(28)29/h7,9,11,13-16,18H,8,10,12H2,1-6H3,(H,22,24,25)/t16-,18+/m0/s1
InChIKeyPVMYXMJJVIFTNX-FUHWJXTLSA-N
MW399.54 g/mol
LogP3.79
Rot. Bonds8

About (4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one

(4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one (PubChem CID 130469705) has the molecular formula C21H33N7O and a molecular weight of 399.54 g/mol. Its IUPAC name is (4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one.

Molecular Properties

Compound Name(4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one
PubChem CID130469705
Molecular FormulaC21H33N7O
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC Name(4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one
SMILESCC(C)CCn1cnc([C@H](C)Nc2nccc(N3C(=O)N(C)C[C@@H]3C(C)C)n2)c1
InChIInChI=1S/C21H33N7O/c1-14(2)8-10-27-11-17(23-13-27)16(5)24-20-22-9-7-19(25-20)28-18(15(3)4)12-26(6)21(28)29/h7,9,11,13-16,18H,8,10,12H2,1-6H3,(H,22,24,25)/t16-,18+/m0/s1
InChIKeyPVMYXMJJVIFTNX-FUHWJXTLSA-N
XLogP3.79
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one?
The IUPAC name of (4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one (CID 130469705) is (4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one.
What is the SMILES notation for (4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one?
The canonical SMILES for (4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one is CC(C)CCn1cnc([C@H](C)Nc2nccc(N3C(=O)N(C)C[C@@H]3C(C)C)n2)c1.
What is the InChIKey of (4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one?
The InChIKey is PVMYXMJJVIFTNX-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H33N7O/c1-14(2)8-10-27-11-17(23-13-27)16(5)24-20-22-9-7-19(25-20)28-18(15(3)4)12-26(6)21(28)29/h7,9,11,13-16,18H,8,10,12H2,1-6H3,(H,22,24,25)/t16-,18+/m0/s1.
What are the key properties of (4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one?
(4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one has a molecular weight of 399.54 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-3-[2-[[(1S)-1-[1-(3-methylbutyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 130469705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).