N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine

C11H17ClIN3 — CID 106354463

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine
SMILESCC(C)(C)C(CCCl)Nc1ncc(I)cn1
InChIInChI=1S/C11H17ClIN3/c1-11(2,3)9(4-5-12)16-10-14-6-8(13)7-15-10/h6-7,9H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyGCASFHOOZFTJNG-UHFFFAOYSA-N
MW353.64 g/mol
LogP3.54
Rot. Bonds4

About N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine

N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine (PubChem CID 106354463) has the molecular formula C11H17ClIN3 and a molecular weight of 353.64 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine
PubChem CID106354463
Molecular FormulaC11H17ClIN3
Molecular Weight353.64 g/mol
Exact Mass353.02
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine
SMILESCC(C)(C)C(CCCl)Nc1ncc(I)cn1
InChIInChI=1S/C11H17ClIN3/c1-11(2,3)9(4-5-12)16-10-14-6-8(13)7-15-10/h6-7,9H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyGCASFHOOZFTJNG-UHFFFAOYSA-N
XLogP3.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.64
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylbutyl)-5-iodopyrimidin-2-amine
CID 116649542
5-iodo-N-pentan-2-ylpyrimidin-2-amine
CID 104840001
4,4-dimethyl-3-[(5-methylpyrimidin-2-yl)amino]pentan-1-ol
CID 103858207
N-butan-2-yl-5-iodopyrimidin-2-amine
CID 104839757
N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 106354403
N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine
CID 116649507
3-N-(5-iodopyrimidin-2-yl)butane-1,3-diamine
CID 116649653
N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine
CID 114177630
3,5-dibromo-N-(1-chloro-4,4-dimethylpentan-3-yl)pyridin-2-amine
CID 106354418
N-(1-chloro-4,4-dimethylpentan-3-yl)quinoxalin-2-amine
CID 106354521
N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 106354398
N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine
CID 127006742

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine (CID 106354463) is N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine is CC(C)(C)C(CCCl)Nc1ncc(I)cn1.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine?
The InChIKey is GCASFHOOZFTJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClIN3/c1-11(2,3)9(4-5-12)16-10-14-6-8(13)7-15-10/h6-7,9H,4-5H2,1-3H3,(H,14,15,16).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine?
N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine has a molecular weight of 353.64 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine is sourced from PubChem (CID 106354463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).