4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

C18H27FN6O — CID 128993745

IUPAC4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCc1nc(CN(C)C[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)oc1C
InChIInChI=1S/C18H27FN6O/c1-12-13(2)26-17(21-12)11-24(5)10-15-8-14(19)9-25(15)16-6-7-20-18(22-16)23(3)4/h6-7,14-15H,8-11H2,1-5H3/t14-,15-/m0/s1
InChIKeyIZTUQXZPKDLXJT-GJZGRUSLSA-N
MW362.45 g/mol
LogP2.20
Rot. Bonds6

About 4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 128993745) has the molecular formula C18H27FN6O and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID128993745
Molecular FormulaC18H27FN6O
Molecular Weight362.45 g/mol
Exact Mass362.22
IUPAC Name4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCc1nc(CN(C)C[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)oc1C
InChIInChI=1S/C18H27FN6O/c1-12-13(2)26-17(21-12)11-24(5)10-15-8-14(19)9-25(15)16-6-7-20-18(22-16)23(3)4/h6-7,14-15H,8-11H2,1-5H3/t14-,15-/m0/s1
InChIKeyIZTUQXZPKDLXJT-GJZGRUSLSA-N
XLogP2.20
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 128993745) is 4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is Cc1nc(CN(C)C[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)oc1C.
What is the InChIKey of 4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is IZTUQXZPKDLXJT-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H27FN6O/c1-12-13(2)26-17(21-12)11-24(5)10-15-8-14(19)9-25(15)16-6-7-20-18(22-16)23(3)4/h6-7,14-15H,8-11H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 362.45 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-methylamino]methyl]-4-fluoropyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 128993745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).