methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate

C17H25N3O2 — CID 58168855

IUPACmethyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2C3)nc1C(C)(C)C
InChIInChI=1S/C17H25N3O2/c1-17(2,3)14-12(15(21)22-4)9-18-16(20-14)19-13-8-10-5-6-11(13)7-10/h9-11,13H,5-8H2,1-4H3,(H,18,19,20)/t10-,11+,13-/m1/s1
InChIKeyYRROMQQGEQHGHB-NTZNESFSSA-N
MW303.41 g/mol
LogP3.16
Rot. Bonds3

About methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate

methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate (PubChem CID 58168855) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate
PubChem CID58168855
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Namemethyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2C3)nc1C(C)(C)C
InChIInChI=1S/C17H25N3O2/c1-17(2,3)14-12(15(21)22-4)9-18-16(20-14)19-13-8-10-5-6-11(13)7-10/h9-11,13H,5-8H2,1-4H3,(H,18,19,20)/t10-,11+,13-/m1/s1
InChIKeyYRROMQQGEQHGHB-NTZNESFSSA-N
XLogP3.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate with MolForge

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Related Compounds

[2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168978
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 58168761
[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168927
[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidin-5-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 66720311
methyl 2-(2-bicyclo[2.2.1]heptanylamino)-5-chlorobenzoate
CID 63428139
N-(2-bicyclo[2.2.1]heptanyl)-4,6-dimethoxypyrimidin-2-amine
CID 115355152
methyl 2-(2-bicyclo[2.2.1]heptanylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916372
methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate
CID 61308025
methyl 2-[(2Z)-2-(1-cyclopropylethylidene)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 6171937
ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70792121
4-[2-(2-bicyclo[2.2.1]heptanylamino)quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 59254869
ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate (CID 58168855) is methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate is COC(=O)c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2C3)nc1C(C)(C)C.
What is the InChIKey of methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate?
The InChIKey is YRROMQQGEQHGHB-NTZNESFSSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2,3)14-12(15(21)22-4)9-18-16(20-14)19-13-8-10-5-6-11(13)7-10/h9-11,13H,5-8H2,1-4H3,(H,18,19,20)/t10-,11+,13-/m1/s1.
What are the key properties of methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate?
methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-tert-butylpyrimidine-5-carboxylate is sourced from PubChem (CID 58168855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).