N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine

C16H22FN5O — CID 128973693

IUPACN-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CN(C)c2nccc(C)n2)on1
InChIInChI=1S/C16H22FN5O/c1-11-4-5-18-16(19-11)21(3)9-14-7-13(17)8-22(14)10-15-6-12(2)20-23-15/h4-6,13-14H,7-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyKYCYEKPGIPVVAJ-KBPBESRZSA-N
MW319.38 g/mol
LogP2.13
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine

N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine (PubChem CID 128973693) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine
PubChem CID128973693
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine
SMILESCc1cc(CN2C[C@@H](F)C[C@H]2CN(C)c2nccc(C)n2)on1
InChIInChI=1S/C16H22FN5O/c1-11-4-5-18-16(19-11)21(3)9-14-7-13(17)8-22(14)10-15-6-12(2)20-23-15/h4-6,13-14H,7-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyKYCYEKPGIPVVAJ-KBPBESRZSA-N
XLogP2.13
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine (CID 128973693) is N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine is Cc1cc(CN2C[C@@H](F)C[C@H]2CN(C)c2nccc(C)n2)on1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine?
The InChIKey is KYCYEKPGIPVVAJ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-11-4-5-18-16(19-11)21(3)9-14-7-13(17)8-22(14)10-15-6-12(2)20-23-15/h4-6,13-14H,7-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine?
N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine has a molecular weight of 319.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylpyrimidin-2-amine is sourced from PubChem (CID 128973693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).