4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide

C14H17F3N6O2 — CID 153213058

IUPAC4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1ccnc(N)n1)CC1COC1
InChIInChI=1S/C14H17F3N6O2/c15-14(16,17)11(19)3-10(18)12(24)23(4-8-6-25-7-8)5-9-1-2-21-13(20)22-9/h1-3,8,18H,4-7,19H2,(H2,20,21,22)/b11-3?,18-10+
InChIKeyYVBHQQRXGPXAHH-OLRKNTPDSA-N
MW358.32 g/mol
LogP0.46
Rot. Bonds6

About 4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide

4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide (PubChem CID 153213058) has the molecular formula C14H17F3N6O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide.

Molecular Properties

Compound Name4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
PubChem CID153213058
Molecular FormulaC14H17F3N6O2
Molecular Weight358.32 g/mol
Exact Mass358.14
IUPAC Name4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1ccnc(N)n1)CC1COC1
InChIInChI=1S/C14H17F3N6O2/c15-14(16,17)11(19)3-10(18)12(24)23(4-8-6-25-7-8)5-9-1-2-21-13(20)22-9/h1-3,8,18H,4-7,19H2,(H2,20,21,22)/b11-3?,18-10+
InChIKeyYVBHQQRXGPXAHH-OLRKNTPDSA-N
XLogP0.46
TPSA131.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide?
The IUPAC name of 4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide (CID 153213058) is 4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide.
What is the SMILES notation for 4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide?
The canonical SMILES for 4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide is [H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(Cc1ccnc(N)n1)CC1COC1.
What is the InChIKey of 4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide?
The InChIKey is YVBHQQRXGPXAHH-OLRKNTPDSA-N. The full InChI is InChI=1S/C14H17F3N6O2/c15-14(16,17)11(19)3-10(18)12(24)23(4-8-6-25-7-8)5-9-1-2-21-13(20)22-9/h1-3,8,18H,4-7,19H2,(H2,20,21,22)/b11-3?,18-10+.
What are the key properties of 4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide?
4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide has a molecular weight of 358.32 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2-aminopyrimidin-4-yl)methyl]-5,5,5-trifluoro-2-imino-N-(oxetan-3-ylmethyl)pent-3-enamide is sourced from PubChem (CID 153213058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).