6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione

C21H27N5O3S — CID 112841376

IUPAC6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(N(Cc2ccccc2)Cc2csc(C(C)C)n2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O3S/c1-14(2)20-23-16(13-30-20)12-25(11-15-7-5-4-6-8-15)17-18(22)26(9-10-29-3)21(28)24-19(17)27/h4-8,13-14H,9-12,22H2,1-3H3,(H,24,27,28)
InChIKeyFTICACGYMVPOQF-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.55
Rot. Bonds9

About 6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione

6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione (PubChem CID 112841376) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
PubChem CID112841376
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(N(Cc2ccccc2)Cc2csc(C(C)C)n2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O3S/c1-14(2)20-23-16(13-30-20)12-25(11-15-7-5-4-6-8-15)17-18(22)26(9-10-29-3)21(28)24-19(17)27/h4-8,13-14H,9-12,22H2,1-3H3,(H,24,27,28)
InChIKeyFTICACGYMVPOQF-UHFFFAOYSA-N
XLogP2.55
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-5-[benzyl-[(2,6-dichlorophenyl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 36956398
6-amino-5-[benzyl-[(5-phenyl-1,3-oxazol-2-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 38777873
6-amino-5-[benzyl(cyclohexylmethyl)amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 46594963
6-amino-5-[benzyl-[2-(4-chlorophenoxy)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 38777857
6-amino-5-[benzyl-[2-(4-nitrophenyl)ethyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 55851918
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(1-methylpyrazol-3-yl)acetamide
CID 166207619
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzylpentanamide
CID 31301943
(E)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-phenylprop-2-enamide
CID 7998169
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-1,3-benzothiazole-6-carboxamide
CID 16548940
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide
CID 42906789
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,5-difluorobenzamide
CID 55375335
(2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide
CID 26118598

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione (CID 112841376) is 6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione is COCCn1c(N)c(N(Cc2ccccc2)Cc2csc(C(C)C)n2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The InChIKey is FTICACGYMVPOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-14(2)20-23-16(13-30-20)12-25(11-15-7-5-4-6-8-15)17-18(22)26(9-10-29-3)21(28)24-19(17)27/h4-8,13-14H,9-12,22H2,1-3H3,(H,24,27,28).
What are the key properties of 6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione has a molecular weight of 429.55 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[benzyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]-1-(2-methoxyethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 112841376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).