1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea

C22H28N6OS — CID 58688532

IUPAC1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCC(C)Nc1ncc(-c2cc(-c3ccccc3CNC(=O)NC(C)(C)C)ncn2)s1
InChIInChI=1S/C22H28N6OS/c1-14(2)27-21-24-12-19(30-21)18-10-17(25-13-26-18)16-9-7-6-8-15(16)11-23-20(29)28-22(3,4)5/h6-10,12-14H,11H2,1-5H3,(H,24,27)(H2,23,28,29)
InChIKeyKFKFKXRDVZEQCS-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.69
Rot. Bonds6

About 1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea

1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (PubChem CID 58688532) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
PubChem CID58688532
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCC(C)Nc1ncc(-c2cc(-c3ccccc3CNC(=O)NC(C)(C)C)ncn2)s1
InChIInChI=1S/C22H28N6OS/c1-14(2)27-21-24-12-19(30-21)18-10-17(25-13-26-18)16-9-7-6-8-15(16)11-23-20(29)28-22(3,4)5/h6-10,12-14H,11H2,1-5H3,(H,24,27)(H2,23,28,29)
InChIKeyKFKFKXRDVZEQCS-UHFFFAOYSA-N
XLogP4.69
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-[2-[[(2R)-2-aminopropyl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethylurea
CID 58688394
1-ethyl-3-[[2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
CID 143274289
1-ethyl-3-[[2-[2-[[(2S)-1-methoxypropan-2-yl]amino]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
CID 58688616
1-ethyl-3-[[5-fluoro-2-[2-(2-hydroxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
CID 143274324
5-[6-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
CID 52942781
1-cyclopropyl-3-[[5-fluoro-2-[2-(2-hydroxypropylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea
CID 58688625
1-tert-butyl-3-[(1-methylindol-3-yl)methyl]urea
CID 110775093
2-[[4-(2-chloro-4-fluorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethanol
CID 89126501
2-[(2-ethylphenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 79800784
1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea
CID 110775170
5-[6-(2-chlorophenyl)pyrimidin-4-yl]-N-piperidin-4-yl-1,3-thiazol-2-amine
CID 58688608
1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea
CID 110775530

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea (CID 58688532) is 1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea is CC(C)Nc1ncc(-c2cc(-c3ccccc3CNC(=O)NC(C)(C)C)ncn2)s1.
What is the InChIKey of 1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
The InChIKey is KFKFKXRDVZEQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-14(2)27-21-24-12-19(30-21)18-10-17(25-13-26-18)16-9-7-6-8-15(16)11-23-20(29)28-22(3,4)5/h6-10,12-14H,11H2,1-5H3,(H,24,27)(H2,23,28,29).
What are the key properties of 1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea?
1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea has a molecular weight of 424.57 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-[6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]urea is sourced from PubChem (CID 58688532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).