(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine

C18H29FN4 — CID 129344271

IUPAC(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine
SMILESCC(C)=CCC[C@@H](C)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C18H29FN4/c1-14(2)5-4-6-15(3)22-10-18-7-17(19)12-23(18)11-16-8-20-13-21-9-16/h5,8-9,13,15,17-18,22H,4,6-7,10-12H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyYXZWEESOOWUIFP-NJAFHUGGSA-N
MW320.46 g/mol
LogP3.11
Rot. Bonds8

About (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine

(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine (PubChem CID 129344271) has the molecular formula C18H29FN4 and a molecular weight of 320.46 g/mol. Its IUPAC name is (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine.

Molecular Properties

Compound Name(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine
PubChem CID129344271
Molecular FormulaC18H29FN4
Molecular Weight320.46 g/mol
Exact Mass320.24
IUPAC Name(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine
SMILESCC(C)=CCC[C@@H](C)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C18H29FN4/c1-14(2)5-4-6-15(3)22-10-18-7-17(19)12-23(18)11-16-8-20-13-21-9-16/h5,8-9,13,15,17-18,22H,4,6-7,10-12H2,1-3H3/t15-,17+,18+/m1/s1
InChIKeyYXZWEESOOWUIFP-NJAFHUGGSA-N
XLogP3.11
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine?
The IUPAC name of (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine (CID 129344271) is (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine.
What is the SMILES notation for (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine?
The canonical SMILES for (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine is CC(C)=CCC[C@@H](C)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1.
What is the InChIKey of (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine?
The InChIKey is YXZWEESOOWUIFP-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H29FN4/c1-14(2)5-4-6-15(3)22-10-18-7-17(19)12-23(18)11-16-8-20-13-21-9-16/h5,8-9,13,15,17-18,22H,4,6-7,10-12H2,1-3H3/t15-,17+,18+/m1/s1.
What are the key properties of (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine?
(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine has a molecular weight of 320.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-6-methylhept-5-en-2-amine is sourced from PubChem (CID 129344271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).