2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate

C21H25FN6O4 — CID 175566541

IUPAC2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate
SMILESCc1c(C(NC(=O)Nc2cnc(NCCOC(N)=O)nc2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C21H25FN6O4/c1-11(2)17(18-12(3)15-8-13(22)4-5-16(15)32-18)28-21(30)27-14-9-25-20(26-10-14)24-6-7-31-19(23)29/h4-5,8-11,17H,6-7H2,1-3H3,(H2,23,29)(H,24,25,26)(H2,27,28,30)
InChIKeyVANCXAMQWCUOKZ-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.70
Rot. Bonds8

About 2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate

2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate (PubChem CID 175566541) has the molecular formula C21H25FN6O4 and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate
PubChem CID175566541
Molecular FormulaC21H25FN6O4
Molecular Weight444.47 g/mol
Exact Mass444.19
IUPAC Name2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate
SMILESCc1c(C(NC(=O)Nc2cnc(NCCOC(N)=O)nc2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C21H25FN6O4/c1-11(2)17(18-12(3)15-8-13(22)4-5-16(15)32-18)28-21(30)27-14-9-25-20(26-10-14)24-6-7-31-19(23)29/h4-5,8-11,17H,6-7H2,1-3H3,(H2,23,29)(H,24,25,26)(H2,27,28,30)
InChIKeyVANCXAMQWCUOKZ-UHFFFAOYSA-N
XLogP3.70
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(methylamino)pyrimidin-5-yl]urea
CID 166532792
N-[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]acetamide
CID 166532288
1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea
CID 170776391
1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(2-hydroxyethoxy)pyrimidin-5-yl]urea
CID 170776461
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-5-yl]urea
CID 166532053
1-[2-(3-aminoazetidin-1-yl)pyrimidin-5-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
CID 167238931
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
CID 166532052
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-imidazo[1,2-a]pyrimidin-6-ylurea
CID 166531972
1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(5-methylsulfonyl-3-pyridinyl)urea
CID 170776355
1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166531837
1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
CID 166531915
1-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(4-oxo-3H-quinazolin-6-yl)urea
CID 170776380

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate?
The IUPAC name of 2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate (CID 175566541) is 2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate?
The canonical SMILES for 2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate is Cc1c(C(NC(=O)Nc2cnc(NCCOC(N)=O)nc2)C(C)C)oc2ccc(F)cc12.
What is the InChIKey of 2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate?
The InChIKey is VANCXAMQWCUOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4/c1-11(2)17(18-12(3)15-8-13(22)4-5-16(15)32-18)28-21(30)27-14-9-25-20(26-10-14)24-6-7-31-19(23)29/h4-5,8-11,17H,6-7H2,1-3H3,(H2,23,29)(H,24,25,26)(H2,27,28,30).
What are the key properties of 2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate?
2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate has a molecular weight of 444.47 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]amino]ethyl carbamate is sourced from PubChem (CID 175566541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).