(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol

C11H17ClFN3O — CID 150849680

IUPAC(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
SMILESC[C@H](O)C(Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C11H17ClFN3O/c1-6(17)8(11(2,3)4)15-9-7(13)5-14-10(12)16-9/h5-6,8,17H,1-4H3,(H,14,15,16)/t6-,8?/m0/s1
InChIKeyKPTMMDOVCPZMQJ-UUEFVBAFSA-N
MW261.73 g/mol
LogP2.48
Rot. Bonds3

About (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol

(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol (PubChem CID 150849680) has the molecular formula C11H17ClFN3O and a molecular weight of 261.73 g/mol. Its IUPAC name is (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
PubChem CID150849680
Molecular FormulaC11H17ClFN3O
Molecular Weight261.73 g/mol
Exact Mass261.10
IUPAC Name(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
SMILESC[C@H](O)C(Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C11H17ClFN3O/c1-6(17)8(11(2,3)4)15-9-7(13)5-14-10(12)16-9/h5-6,8,17H,1-4H3,(H,14,15,16)/t6-,8?/m0/s1
InChIKeyKPTMMDOVCPZMQJ-UUEFVBAFSA-N
XLogP2.48
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol with MolForge

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Related Compounds

2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]ethanol
CID 1928143
(4R)-1-[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]-6,6-dimethylazepan-4-ol
CID 164640981
3-(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-propan-1-ol
CID 57845437
4-N-[(3R)-2,2-dimethylpentan-3-yl]-5-fluoropyrimidine-2,4-diamine
CID 58008581
4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-fluoropyrimidine-2,4-diamine
CID 58008788
4-N-(2,2-dimethylpentan-3-yl)-5-fluoropyrimidine-2,4-diamine
CID 58008848
(R)-3-(2-chloro-5-trifluoromethyl-pyrimidin-4-ylamino)-2-methyl-butan-2-ol
CID 58467957
(2R,3R)-3-(2-Chloro-5-trifluoromethylpyrimidin-4-ylamino)butan-2-ol
CID 59683169
3-[[2-Chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 72357339
3-[[2-Chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylbutan-2-ol
CID 76795194
1-(2-Chloro-5-fluoropyrimidin-4-ylamino)-2-methylpropan-2-ol
CID 79075584
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropan-1-ol
CID 79081159

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol?
The IUPAC name of (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol (CID 150849680) is (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol.
What is the SMILES notation for (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol?
The canonical SMILES for (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol is C[C@H](O)C(Nc1nc(Cl)ncc1F)C(C)(C)C.
What is the InChIKey of (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol?
The InChIKey is KPTMMDOVCPZMQJ-UUEFVBAFSA-N. The full InChI is InChI=1S/C11H17ClFN3O/c1-6(17)8(11(2,3)4)15-9-7(13)5-14-10(12)16-9/h5-6,8,17H,1-4H3,(H,14,15,16)/t6-,8?/m0/s1.
What are the key properties of (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol?
(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol has a molecular weight of 261.73 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 150849680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).