N-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride

C11H18FN5 — CID 163866407

IUPACN-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride
SMILESC/C(F)=N\c1c(N)ncnc1NC(C)C(C)C
InChIInChI=1S/C11H18FN5/c1-6(2)7(3)16-11-9(17-8(4)12)10(13)14-5-15-11/h5-7H,1-4H3,(H3,13,14,15,16)/b17-8+
InChIKeyPGZXBEFGTLJMQQ-CAOOACKPSA-N
MW239.30 g/mol
LogP2.53
Rot. Bonds4

About N-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride

N-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride (PubChem CID 163866407) has the molecular formula C11H18FN5 and a molecular weight of 239.30 g/mol. Its IUPAC name is N-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride.

Molecular Properties

Compound NameN-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride
PubChem CID163866407
Molecular FormulaC11H18FN5
Molecular Weight239.30 g/mol
Exact Mass239.15
IUPAC NameN-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride
SMILESC/C(F)=N\c1c(N)ncnc1NC(C)C(C)C
InChIInChI=1S/C11H18FN5/c1-6(2)7(3)16-11-9(17-8(4)12)10(13)14-5-15-11/h5-7H,1-4H3,(H3,13,14,15,16)/b17-8+
InChIKeyPGZXBEFGTLJMQQ-CAOOACKPSA-N
XLogP2.53
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride?
The IUPAC name of N-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride (CID 163866407) is N-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride.
What is the SMILES notation for N-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride?
The canonical SMILES for N-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride is C/C(F)=N\c1c(N)ncnc1NC(C)C(C)C.
What is the InChIKey of N-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride?
The InChIKey is PGZXBEFGTLJMQQ-CAOOACKPSA-N. The full InChI is InChI=1S/C11H18FN5/c1-6(2)7(3)16-11-9(17-8(4)12)10(13)14-5-15-11/h5-7H,1-4H3,(H3,13,14,15,16)/b17-8+.
What are the key properties of N-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride?
N-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride has a molecular weight of 239.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-(3-methylbutan-2-ylamino)pyrimidin-5-yl]ethanimidoyl fluoride is sourced from PubChem (CID 163866407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).