(1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol

C13H20IN3O2 — CID 58570538

IUPAC(1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol
SMILESCc1nc(C)c(I)c(N[C@@H]2CC(CO)[C@H](C)[C@H]2O)n1
InChIInChI=1S/C13H20IN3O2/c1-6-9(5-18)4-10(12(6)19)17-13-11(14)7(2)15-8(3)16-13/h6,9-10,12,18-19H,4-5H2,1-3H3,(H,15,16,17)/t6-,9?,10+,12+/m0/s1
InChIKeyPTBAVASHWWPXSU-XUGHVEPMSA-N
MW377.23 g/mol
LogP1.49
Rot. Bonds3

About (1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol

(1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol (PubChem CID 58570538) has the molecular formula C13H20IN3O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is (1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol
PubChem CID58570538
Molecular FormulaC13H20IN3O2
Molecular Weight377.23 g/mol
Exact Mass377.06
IUPAC Name(1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol
SMILESCc1nc(C)c(I)c(N[C@@H]2CC(CO)[C@H](C)[C@H]2O)n1
InChIInChI=1S/C13H20IN3O2/c1-6-9(5-18)4-10(12(6)19)17-13-11(14)7(2)15-8(3)16-13/h6,9-10,12,18-19H,4-5H2,1-3H3,(H,15,16,17)/t6-,9?,10+,12+/m0/s1
InChIKeyPTBAVASHWWPXSU-XUGHVEPMSA-N
XLogP1.49
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[5-iodo-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58570379
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol
CID 58570237
(1R,2S,5R)-3-ethyl-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol
CID 58570527
(1S,2R,4R)-2-(hydroxymethyl)-4-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol
CID 58570715
(1R,2R,4S)-4-(hydroxymethyl)-2-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol
CID 58570959
(1S,2S,4R)-2-(hydroxymethyl)-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentan-1-ol
CID 66804983
[(1R,2S,4S)-2-methyl-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methanol
CID 66804992
(1S,2R,4R)-2-(hydroxymethyl)-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentan-1-ol
CID 66805016
cis-(1S,2R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]cyclopentane-1,2-diol
CID 68033257
[(1S,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate
CID 87159806
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2,5,6-trimethylpyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate
CID 87159844
(1S,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylsulfanylcyclopentan-1-ol
CID 90368856

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol?
The IUPAC name of (1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol (CID 58570538) is (1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol.
What is the SMILES notation for (1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol?
The canonical SMILES for (1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol is Cc1nc(C)c(I)c(N[C@@H]2CC(CO)[C@H](C)[C@H]2O)n1.
What is the InChIKey of (1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol?
The InChIKey is PTBAVASHWWPXSU-XUGHVEPMSA-N. The full InChI is InChI=1S/C13H20IN3O2/c1-6-9(5-18)4-10(12(6)19)17-13-11(14)7(2)15-8(3)16-13/h6,9-10,12,18-19H,4-5H2,1-3H3,(H,15,16,17)/t6-,9?,10+,12+/m0/s1.
What are the key properties of (1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol?
(1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol has a molecular weight of 377.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-3-(hydroxymethyl)-5-[(5-iodo-2,6-dimethylpyrimidin-4-yl)amino]-2-methylcyclopentan-1-ol is sourced from PubChem (CID 58570538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).