N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol

C21H28N6O2S — CID 155589716

IUPACN-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol
SMILESC=C(O)CN(C)C.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1
InChIInChI=1S/C16H17N5OS.C5H11NO/c1-11-19-14(9-15(20-11)22-8-7-17)21-16-18-10-13(23-16)12-5-3-2-4-6-12;1-5(7)4-6(2)3/h2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21);7H,1,4H2,2-3H3
InChIKeyPTDCCQUIKLQVID-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.61
Rot. Bonds8

About N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol

N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol (PubChem CID 155589716) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol.

Molecular Properties

Compound NameN-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol
PubChem CID155589716
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC NameN-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol
SMILESC=C(O)CN(C)C.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1
InChIInChI=1S/C16H17N5OS.C5H11NO/c1-11-19-14(9-15(20-11)22-8-7-17)21-16-18-10-13(23-16)12-5-3-2-4-6-12;1-5(7)4-6(2)3/h2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21);7H,1,4H2,2-3H3
InChIKeyPTDCCQUIKLQVID-UHFFFAOYSA-N
XLogP3.61
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxypyridin-2-yl)-5-phenyl-1,3-thiazol-2-amine
CID 5329398
N-[2-methyl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;hydrochloride
CID 137355957
4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]-N-(2-methylpropyl)pyrimidin-2-amine
CID 118733456
1,1,1-Trifluoro-2-[5-[3-[[4-(3-fluoropiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol
CID 67249534
1,1,1-Trifluoro-2-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
CID 67249640
1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3R)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
CID 67257707
1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]propan-2-ol
CID 67259097
1,1,1-Trifluoro-2-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]propan-2-ol
CID 67262059
2-{[2-({3-Methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]phenyl}amino)pyrimidin-4-yl]oxy}acetamide
CID 67430966
1-[5-[3-Amino-5-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67431508
1-[5-[3-[[4-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67432738
1-[5-[3-[[4-[2-(3,4-Difluoropyrrolidin-1-yl)ethoxy]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 77291242

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol?
The IUPAC name of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol (CID 155589716) is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol.
What is the SMILES notation for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol?
The canonical SMILES for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol is C=C(O)CN(C)C.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1.
What is the InChIKey of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol?
The InChIKey is PTDCCQUIKLQVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS.C5H11NO/c1-11-19-14(9-15(20-11)22-8-7-17)21-16-18-10-13(23-16)12-5-3-2-4-6-12;1-5(7)4-6(2)3/h2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21);7H,1,4H2,2-3H3.
What are the key properties of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol?
N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol has a molecular weight of 428.56 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;3-(dimethylamino)prop-1-en-2-ol is sourced from PubChem (CID 155589716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).