(4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine

C19H20N4OS — CID 67950041

IUPAC(4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
SMILESNC1=NC2(CS1)c1cc(-c3cncnc3)ccc1O[C@@H]1CCCCC12
InChIInChI=1S/C19H20N4OS/c20-18-23-19(10-25-18)14-3-1-2-4-16(14)24-17-6-5-12(7-15(17)19)13-8-21-11-22-9-13/h5-9,11,14,16H,1-4,10H2,(H2,20,23)/t14?,16-,19?/m1/s1
InChIKeyABUISRBTFAMWHX-NLGTXKQRSA-N
MW352.46 g/mol
LogP3.35
Rot. Bonds1

About (4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine

(4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine (PubChem CID 67950041) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is (4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine.

Molecular Properties

Compound Name(4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
PubChem CID67950041
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name(4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
SMILESNC1=NC2(CS1)c1cc(-c3cncnc3)ccc1O[C@@H]1CCCCC12
InChIInChI=1S/C19H20N4OS/c20-18-23-19(10-25-18)14-3-1-2-4-16(14)24-17-6-5-12(7-15(17)19)13-8-21-11-22-9-13/h5-9,11,14,16H,1-4,10H2,(H2,20,23)/t14?,16-,19?/m1/s1
InChIKeyABUISRBTFAMWHX-NLGTXKQRSA-N
XLogP3.35
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
CID 67971598
(4aS,10R)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 163739028
(4aS,10R,10aS)-8-pyrimidin-5-ylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 67971881
(2S,4aS,9S,9aR)-2-(cyclopropylmethoxy)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine
CID 67970940
2'-amino-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2-ol
CID 67617895
(4aR,9aR)-2-(1,3-dioxolan-2-yl)-6-pyrimidin-5-ylspiro[2,3,4,4a,9,9a-hexahydro-1H-anthracene-10,4'-5H-1,3-thiazole]-2'-amine
CID 67971312
2-methoxy-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436561
(4aS,9aR)-2'-amino-7-bromospiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-3-ol
CID 67971150
(10aR)-8-(2-fluoro-3-pyridinyl)spiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 67950213
2-(cyclopropylmethoxy)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2'-amine
CID 77436585
2'-amino-7-methyl-2-pyridin-3-ylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-thiazole]-2-ol
CID 123200724
(4aS,9S,9aR)-2'-amino-7-bromo-2-(5-chloro-3-pyridinyl)spiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-thiazole]-2-ol
CID 67971161

Frequently Asked Questions

What is the IUPAC name of (4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine?
The IUPAC name of (4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine (CID 67950041) is (4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine.
What is the SMILES notation for (4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine?
The canonical SMILES for (4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine is NC1=NC2(CS1)c1cc(-c3cncnc3)ccc1O[C@@H]1CCCCC12.
What is the InChIKey of (4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine?
The InChIKey is ABUISRBTFAMWHX-NLGTXKQRSA-N. The full InChI is InChI=1S/C19H20N4OS/c20-18-23-19(10-25-18)14-3-1-2-4-16(14)24-17-6-5-12(7-15(17)19)13-8-21-11-22-9-13/h5-9,11,14,16H,1-4,10H2,(H2,20,23)/t14?,16-,19?/m1/s1.
What are the key properties of (4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine?
(4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine has a molecular weight of 352.46 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-pyrimidin-5-ylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-thiazole]-2'-amine is sourced from PubChem (CID 67950041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).