2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane

C22H40N4O3 — CID 173131933

IUPAC2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane
SMILESC.C.CC(C)Oc1nc(NC2CCC2)ncc1C(=O)N[C@@H]1CCCC[C@H](O)CC1
InChIInChI=1S/C20H32N4O3.2CH4/c1-13(2)27-19-17(12-21-20(24-19)23-14-7-5-8-14)18(26)22-15-6-3-4-9-16(25)11-10-15;;/h12-16,25H,3-11H2,1-2H3,(H,22,26)(H,21,23,24);2*1H4/t15-,16+;;/m1../s1
InChIKeyMFICENYJAQYMMT-AFMFUHLNSA-N
MW408.59 g/mol
LogP4.31
Rot. Bonds6

About 2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane

2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane (PubChem CID 173131933) has the molecular formula C22H40N4O3 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane.

Molecular Properties

Compound Name2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane
PubChem CID173131933
Molecular FormulaC22H40N4O3
Molecular Weight408.59 g/mol
Exact Mass408.31
IUPAC Name2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane
SMILESC.C.CC(C)Oc1nc(NC2CCC2)ncc1C(=O)N[C@@H]1CCCC[C@H](O)CC1
InChIInChI=1S/C20H32N4O3.2CH4/c1-13(2)27-19-17(12-21-20(24-19)23-14-7-5-8-14)18(26)22-15-6-3-4-9-16(25)11-10-15;;/h12-16,25H,3-11H2,1-2H3,(H,22,26)(H,21,23,24);2*1H4/t15-,16+;;/m1../s1
InChIKeyMFICENYJAQYMMT-AFMFUHLNSA-N
XLogP4.31
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane with MolForge

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Related Compounds

4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide
CID 52912092
4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
CID 52912094
5-Pyrimidinecarboxamide, 2-amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-4-isopropoxy-
CID 3055429
N-tert-butoxycarbonyl-trans-4-[5-carboxy-2-(dimethylamino)pyrimidin-4-yloxy]cyclohexylamine
CID 22591347
N-tert-butoxycarbonyl-trans-4-[5-ethoxycarbonyl-2-(dimethylamino)pyrimidin-4-yloxy]cyclohexylamine
CID 22591421
2-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-4-propan-2-yloxypyrimidine-5-carboxamide
CID 57916500
2-(cyclobutylamino)-N-(5-hydroxy-2-adamantyl)-4-propan-2-yloxypyrimidine-5-carboxamide
CID 57916509
2-(cyclobutylamino)-4-ethoxy-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide
CID 57916523
2-cyclobutyloxy-4-ethoxy-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide
CID 57916528
4-cyclobutyloxy-2-(2-hydroxyethylamino)-N-[(2S,7S)-7-hydroxy-2-tricyclo[5.3.1.03,9]undecanyl]pyrimidine-5-carboxamide
CID 68374517
2-amino-4-propoxy-N-(1-pyrrolidin-2-ylpropyl)pyrimidine-5-carboxamide
CID 69045705
4-cyclopentyloxy-N-[(2S,7S)-7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-2-methylpyrimidine-5-carboxamide
CID 70964400

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane?
The IUPAC name of 2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane (CID 173131933) is 2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane.
What is the SMILES notation for 2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane?
The canonical SMILES for 2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane is C.C.CC(C)Oc1nc(NC2CCC2)ncc1C(=O)N[C@@H]1CCCC[C@H](O)CC1.
What is the InChIKey of 2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane?
The InChIKey is MFICENYJAQYMMT-AFMFUHLNSA-N. The full InChI is InChI=1S/C20H32N4O3.2CH4/c1-13(2)27-19-17(12-21-20(24-19)23-14-7-5-8-14)18(26)22-15-6-3-4-9-16(25)11-10-15;;/h12-16,25H,3-11H2,1-2H3,(H,22,26)(H,21,23,24);2*1H4/t15-,16+;;/m1../s1.
What are the key properties of 2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane?
2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane has a molecular weight of 408.59 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-N-[(1R,4S)-4-hydroxycyclooctyl]-4-propan-2-yloxypyrimidine-5-carboxamide;methane is sourced from PubChem (CID 173131933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).