N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide

C21H33N5O — CID 121494831

IUPACN-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCCc1cc(N2CCN(C(=O)NC[C@H]3CC[C@@H]4C[C@H]3C4(C)C)CC2)ncn1
InChIInChI=1S/C21H33N5O/c1-4-17-12-19(24-14-23-17)25-7-9-26(10-8-25)20(27)22-13-15-5-6-16-11-18(15)21(16,2)3/h12,14-16,18H,4-11,13H2,1-3H3,(H,22,27)/t15-,16-,18-/m1/s1
InChIKeyFAMJLAPDHBUPEU-JFIYKMOQSA-N
MW371.53 g/mol
LogP2.94
Rot. Bonds4

About N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide

N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 121494831) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID121494831
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC NameN-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCCc1cc(N2CCN(C(=O)NC[C@H]3CC[C@@H]4C[C@H]3C4(C)C)CC2)ncn1
InChIInChI=1S/C21H33N5O/c1-4-17-12-19(24-14-23-17)25-7-9-26(10-8-25)20(27)22-13-15-5-6-16-11-18(15)21(16,2)3/h12,14-16,18H,4-11,13H2,1-3H3,(H,22,27)/t15-,16-,18-/m1/s1
InChIKeyFAMJLAPDHBUPEU-JFIYKMOQSA-N
XLogP2.94
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide with MolForge

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Related Compounds

1-[4-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 91785161
[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 155938932
N-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine
CID 62593889
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
CID 91764531
[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 125443911
2,5-dihydro-1H-pyrrol-2-yl-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 154911487
1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-1,3,3-trimethylurea
CID 166603398
4-(6-ethylpyrimidin-4-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperazine-1-carboxamide
CID 72873411
N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-3-propan-2-yloxetane-3-carboxamide
CID 154785490
[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97443810
4-(6-ethylpyrimidin-4-yl)-N-(4-oxochromen-6-yl)piperazine-1-carboxamide
CID 72914526

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide (CID 121494831) is N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide is CCc1cc(N2CCN(C(=O)NC[C@H]3CC[C@@H]4C[C@H]3C4(C)C)CC2)ncn1.
What is the InChIKey of N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is FAMJLAPDHBUPEU-JFIYKMOQSA-N. The full InChI is InChI=1S/C21H33N5O/c1-4-17-12-19(24-14-23-17)25-7-9-26(10-8-25)20(27)22-13-15-5-6-16-11-18(15)21(16,2)3/h12,14-16,18H,4-11,13H2,1-3H3,(H,22,27)/t15-,16-,18-/m1/s1.
What are the key properties of N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide?
N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 121494831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).