4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine

C20H34FN5O — CID 156872298

IUPAC4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
SMILESCCN(CC1CCC(C)(C)OC1)c1ncnc(NCC2CCNCC2)c1F
InChIInChI=1S/C20H34FN5O/c1-4-26(12-16-5-8-20(2,3)27-13-16)19-17(21)18(24-14-25-19)23-11-15-6-9-22-10-7-15/h14-16,22H,4-13H2,1-3H3,(H,23,24,25)
InChIKeyZAKVJUCYVTZELQ-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.06
Rot. Bonds7

About 4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine

4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 156872298) has the molecular formula C20H34FN5O and a molecular weight of 379.52 g/mol. Its IUPAC name is 4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
PubChem CID156872298
Molecular FormulaC20H34FN5O
Molecular Weight379.52 g/mol
Exact Mass379.27
IUPAC Name4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
SMILESCCN(CC1CCC(C)(C)OC1)c1ncnc(NCC2CCNCC2)c1F
InChIInChI=1S/C20H34FN5O/c1-4-26(12-16-5-8-20(2,3)27-13-16)19-17(21)18(24-14-25-19)23-11-15-6-9-22-10-7-15/h14-16,22H,4-13H2,1-3H3,(H,23,24,25)
InChIKeyZAKVJUCYVTZELQ-UHFFFAOYSA-N
XLogP3.06
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine with MolForge

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Related Compounds

(3R*,4R*)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72838588
Tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 156872222
N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine
CID 156872231
(3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
CID 156872251
N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine
CID 156872260
2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872288
N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine
CID 156872312
2-[(3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872328
2-[(3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872332
tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 161088605
2-[(3S,4S)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 164713048
cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 165014022

Frequently Asked Questions

What is the IUPAC name of 4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine (CID 156872298) is 4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine is CCN(CC1CCC(C)(C)OC1)c1ncnc(NCC2CCNCC2)c1F.
What is the InChIKey of 4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is ZAKVJUCYVTZELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5O/c1-4-26(12-16-5-8-20(2,3)27-13-16)19-17(21)18(24-14-25-19)23-11-15-6-9-22-10-7-15/h14-16,22H,4-13H2,1-3H3,(H,23,24,25).
What are the key properties of 4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine?
4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 379.52 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 156872298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).