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

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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).