6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine

C14H15ClFN9O — CID 86656020

IUPAC6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine
SMILESCOCn1cnc(Nc2nc(Cl)nc(N[C@@H](C)c3ncc(F)cn3)n2)c1
InChIInChI=1S/C14H15ClFN9O/c1-8(11-17-3-9(16)4-18-11)20-13-22-12(15)23-14(24-13)21-10-5-25(6-19-10)7-26-2/h3-6,8H,7H2,1-2H3,(H2,20,21,22,23,24)/t8-/m0/s1
InChIKeyDFQVHDZQMYOHJW-QMMMGPOBSA-N
MW379.79 g/mol
LogP2.17
Rot. Bonds7

About 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine

6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 86656020) has the molecular formula C14H15ClFN9O and a molecular weight of 379.79 g/mol. Its IUPAC name is 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine
PubChem CID86656020
Molecular FormulaC14H15ClFN9O
Molecular Weight379.79 g/mol
Exact Mass379.11
IUPAC Name6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine
SMILESCOCn1cnc(Nc2nc(Cl)nc(N[C@@H](C)c3ncc(F)cn3)n2)c1
InChIInChI=1S/C14H15ClFN9O/c1-8(11-17-3-9(16)4-18-11)20-13-22-12(15)23-14(24-13)21-10-5-25(6-19-10)7-26-2/h3-6,8H,7H2,1-2H3,(H2,20,21,22,23,24)/t8-/m0/s1
InChIKeyDFQVHDZQMYOHJW-QMMMGPOBSA-N
XLogP2.17
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine (CID 86656020) is 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine is COCn1cnc(Nc2nc(Cl)nc(N[C@@H](C)c3ncc(F)cn3)n2)c1.
What is the InChIKey of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is DFQVHDZQMYOHJW-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15ClFN9O/c1-8(11-17-3-9(16)4-18-11)20-13-22-12(15)23-14(24-13)21-10-5-25(6-19-10)7-26-2/h3-6,8H,7H2,1-2H3,(H2,20,21,22,23,24)/t8-/m0/s1.
What are the key properties of 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 379.79 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 86656020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).