2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine

C13H14FIN6 — CID 178161798

IUPAC2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine
SMILESC[C@@H]1CN(c2ncc(I)cn2)CCN1c1ncc(F)cn1
InChIInChI=1S/C13H14FIN6/c1-9-8-20(12-18-6-11(15)7-19-12)2-3-21(9)13-16-4-10(14)5-17-13/h4-7,9H,2-3,8H2,1H3/t9-/m1/s1
InChIKeyCRWOJLNINGLZRT-SECBINFHSA-N
MW400.20 g/mol
LogP1.73
Rot. Bonds2

About 2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine

2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine (PubChem CID 178161798) has the molecular formula C13H14FIN6 and a molecular weight of 400.20 g/mol. Its IUPAC name is 2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine.

Molecular Properties

Compound Name2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine
PubChem CID178161798
Molecular FormulaC13H14FIN6
Molecular Weight400.20 g/mol
Exact Mass400.03
IUPAC Name2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine
SMILESC[C@@H]1CN(c2ncc(I)cn2)CCN1c1ncc(F)cn1
InChIInChI=1S/C13H14FIN6/c1-9-8-20(12-18-6-11(15)7-19-12)2-3-21(9)13-16-4-10(14)5-17-13/h4-7,9H,2-3,8H2,1H3/t9-/m1/s1
InChIKeyCRWOJLNINGLZRT-SECBINFHSA-N
XLogP1.73
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.20
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]-5-iodopyrimidine
CID 178161769
5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine
CID 116648329
2-(5-iodopyrimidin-2-yl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 104843810
(2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 170154976
1-(5-iodopyrimidin-2-yl)-4-methylpiperidin-3-amine
CID 116648605
4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 104843890
(10aS)-2-(5-fluoropyrimidin-2-yl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole
CID 175747980
(3R)-1-(5-iodopyrimidin-2-yl)pyrrolidin-3-ol
CID 104843548
2-(3-chloropyrrolidin-1-yl)-5-fluoropyrimidine
CID 104606673
2-(3-ethylpyrrolidin-1-yl)-5-iodopyrimidine
CID 104844112
2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol
CID 67037481
5-fluoro-2-[(3R)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]pyrimidine
CID 125135600

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine?
The IUPAC name of 2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine (CID 178161798) is 2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine.
What is the SMILES notation for 2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine?
The canonical SMILES for 2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine is C[C@@H]1CN(c2ncc(I)cn2)CCN1c1ncc(F)cn1.
What is the InChIKey of 2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine?
The InChIKey is CRWOJLNINGLZRT-SECBINFHSA-N. The full InChI is InChI=1S/C13H14FIN6/c1-9-8-20(12-18-6-11(15)7-19-12)2-3-21(9)13-16-4-10(14)5-17-13/h4-7,9H,2-3,8H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine?
2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine has a molecular weight of 400.20 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine is sourced from PubChem (CID 178161798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).