4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine

C19H21N5O2S — CID 126433133

IUPAC4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESCOc1ccccc1-c1ncc(CNc2cc([C@H]3CCOC3)nc(N)n2)s1
InChIInChI=1S/C19H21N5O2S/c1-25-16-5-3-2-4-14(16)18-22-10-13(27-18)9-21-17-8-15(23-19(20)24-17)12-6-7-26-11-12/h2-5,8,10,12H,6-7,9,11H2,1H3,(H3,20,21,23,24)/t12-/m0/s1
InChIKeyIATNMHRTRQVOSZ-LBPRGKRZSA-N
MW383.48 g/mol
LogP3.31
Rot. Bonds6

About 4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine

4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine (PubChem CID 126433133) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
PubChem CID126433133
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESCOc1ccccc1-c1ncc(CNc2cc([C@H]3CCOC3)nc(N)n2)s1
InChIInChI=1S/C19H21N5O2S/c1-25-16-5-3-2-4-14(16)18-22-10-13(27-18)9-21-17-8-15(23-19(20)24-17)12-6-7-26-11-12/h2-5,8,10,12H,6-7,9,11H2,1H3,(H3,20,21,23,24)/t12-/m0/s1
InChIKeyIATNMHRTRQVOSZ-LBPRGKRZSA-N
XLogP3.31
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine (CID 126433133) is 4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine is COc1ccccc1-c1ncc(CNc2cc([C@H]3CCOC3)nc(N)n2)s1.
What is the InChIKey of 4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is IATNMHRTRQVOSZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-25-16-5-3-2-4-14(16)18-22-10-13(27-18)9-21-17-8-15(23-19(20)24-17)12-6-7-26-11-12/h2-5,8,10,12H,6-7,9,11H2,1H3,(H3,20,21,23,24)/t12-/m0/s1.
What are the key properties of 4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 383.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 126433133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).