5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine

C14H22FN5O — CID 72874699

IUPAC5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine
SMILESCN(C)c1nc(N[C@H]2COC[C@@H]2N2CCCC2)ncc1F
InChIInChI=1S/C14H22FN5O/c1-19(2)13-10(15)7-16-14(18-13)17-11-8-21-9-12(11)20-5-3-4-6-20/h7,11-12H,3-6,8-9H2,1-2H3,(H,16,17,18)/t11-,12-/m0/s1
InChIKeyXPGWIURIAVYANM-RYUDHWBXSA-N
MW295.36 g/mol
LogP0.96
Rot. Bonds4

About 5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine

5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine (PubChem CID 72874699) has the molecular formula C14H22FN5O and a molecular weight of 295.36 g/mol. Its IUPAC name is 5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine
PubChem CID72874699
Molecular FormulaC14H22FN5O
Molecular Weight295.36 g/mol
Exact Mass295.18
IUPAC Name5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine
SMILESCN(C)c1nc(N[C@H]2COC[C@@H]2N2CCCC2)ncc1F
InChIInChI=1S/C14H22FN5O/c1-19(2)13-10(15)7-16-14(18-13)17-11-8-21-9-12(11)20-5-3-4-6-20/h7,11-12H,3-6,8-9H2,1-2H3,(H,16,17,18)/t11-,12-/m0/s1
InChIKeyXPGWIURIAVYANM-RYUDHWBXSA-N
XLogP0.96
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine (CID 72874699) is 5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine is CN(C)c1nc(N[C@H]2COC[C@@H]2N2CCCC2)ncc1F.
What is the InChIKey of 5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is XPGWIURIAVYANM-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22FN5O/c1-19(2)13-10(15)7-16-14(18-13)17-11-8-21-9-12(11)20-5-3-4-6-20/h7,11-12H,3-6,8-9H2,1-2H3,(H,16,17,18)/t11-,12-/m0/s1.
What are the key properties of 5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine?
5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 295.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N,4-N-dimethyl-2-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 72874699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).