N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide

C17H22FN5O4 — CID 156747472

IUPACN-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide
SMILESC#CCN(C)c1c(N(C=O)C2CCC(CCF)O2)nc(NC(C)=O)[nH]c1=O
InChIInChI=1S/C17H22FN5O4/c1-4-9-22(3)14-15(20-17(19-11(2)25)21-16(14)26)23(10-24)13-6-5-12(27-13)7-8-18/h1,10,12-13H,5-9H2,2-3H3,(H2,19,20,21,25,26)
InChIKeyIXIXZCBABGIEAF-UHFFFAOYSA-N
MW379.39 g/mol
LogP0.63
Rot. Bonds8

About N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide

N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide (PubChem CID 156747472) has the molecular formula C17H22FN5O4 and a molecular weight of 379.39 g/mol. Its IUPAC name is N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide
PubChem CID156747472
Molecular FormulaC17H22FN5O4
Molecular Weight379.39 g/mol
Exact Mass379.17
IUPAC NameN-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide
SMILESC#CCN(C)c1c(N(C=O)C2CCC(CCF)O2)nc(NC(C)=O)[nH]c1=O
InChIInChI=1S/C17H22FN5O4/c1-4-9-22(3)14-15(20-17(19-11(2)25)21-16(14)26)23(10-24)13-6-5-12(27-13)7-8-18/h1,10,12-13H,5-9H2,2-3H3,(H2,19,20,21,25,26)
InChIKeyIXIXZCBABGIEAF-UHFFFAOYSA-N
XLogP0.63
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide?
The IUPAC name of N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide (CID 156747472) is N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide is C#CCN(C)c1c(N(C=O)C2CCC(CCF)O2)nc(NC(C)=O)[nH]c1=O.
What is the InChIKey of N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide?
The InChIKey is IXIXZCBABGIEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O4/c1-4-9-22(3)14-15(20-17(19-11(2)25)21-16(14)26)23(10-24)13-6-5-12(27-13)7-8-18/h1,10,12-13H,5-9H2,2-3H3,(H2,19,20,21,25,26).
What are the key properties of N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide?
N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide has a molecular weight of 379.39 g/mol, XLogP of 0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(2-fluoroethyl)oxolan-2-yl]-formylamino]-5-[methyl(prop-2-ynyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide is sourced from PubChem (CID 156747472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).