2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine

C17H28ClFN3O3P — CID 86714735

IUPAC2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine
SMILESCC(C)OP(=O)(/C=C/[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C)OC(C)C
InChIInChI=1S/C17H28ClFN3O3P/c1-11(2)24-26(23,25-12(3)4)9-8-14(17(5,6)7)21-15-13(19)10-20-16(18)22-15/h8-12,14H,1-7H3,(H,20,21,22)/b9-8+/t14-/m1/s1
InChIKeyXKESMLHRXNELAT-MYSGNRETSA-N
MW407.85 g/mol
LogP5.65
Rot. Bonds8

About 2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine

2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine (PubChem CID 86714735) has the molecular formula C17H28ClFN3O3P and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine
PubChem CID86714735
Molecular FormulaC17H28ClFN3O3P
Molecular Weight407.85 g/mol
Exact Mass407.15
IUPAC Name2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine
SMILESCC(C)OP(=O)(/C=C/[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C)OC(C)C
InChIInChI=1S/C17H28ClFN3O3P/c1-11(2)24-26(23,25-12(3)4)9-8-14(17(5,6)7)21-15-13(19)10-20-16(18)22-15/h8-12,14H,1-7H3,(H,20,21,22)/b9-8+/t14-/m1/s1
InChIKeyXKESMLHRXNELAT-MYSGNRETSA-N
XLogP5.65
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.85
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine (CID 86714735) is 2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine is CC(C)OP(=O)(/C=C/[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C)OC(C)C.
What is the InChIKey of 2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine?
The InChIKey is XKESMLHRXNELAT-MYSGNRETSA-N. The full InChI is InChI=1S/C17H28ClFN3O3P/c1-11(2)24-26(23,25-12(3)4)9-8-14(17(5,6)7)21-15-13(19)10-20-16(18)22-15/h8-12,14H,1-7H3,(H,20,21,22)/b9-8+/t14-/m1/s1.
What are the key properties of 2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine?
2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine has a molecular weight of 407.85 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E,3R)-1-di(propan-2-yloxy)phosphoryl-4,4-dimethylpent-1-en-3-yl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 86714735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).