[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

C22H30N4O3 — CID 135284692

IUPAC[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCc1cc(-c2ccnc(NC3CC3)n2)ccc1OCC(C)(CC(C)C)NC(=O)O
InChIInChI=1S/C22H30N4O3/c1-14(2)12-22(4,26-21(27)28)13-29-19-8-5-16(11-15(19)3)18-9-10-23-20(25-18)24-17-6-7-17/h5,8-11,14,17,26H,6-7,12-13H2,1-4H3,(H,27,28)(H,23,24,25)
InChIKeyODLLEDUDESXDJR-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.48
Rot. Bonds9

About [1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 135284692) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is [1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID135284692
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCc1cc(-c2ccnc(NC3CC3)n2)ccc1OCC(C)(CC(C)C)NC(=O)O
InChIInChI=1S/C22H30N4O3/c1-14(2)12-22(4,26-21(27)28)13-29-19-8-5-16(11-15(19)3)18-9-10-23-20(25-18)24-17-6-7-17/h5,8-11,14,17,26H,6-7,12-13H2,1-4H3,(H,27,28)(H,23,24,25)
InChIKeyODLLEDUDESXDJR-UHFFFAOYSA-N
XLogP4.48
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of [1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (CID 135284692) is [1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is Cc1cc(-c2ccnc(NC3CC3)n2)ccc1OCC(C)(CC(C)C)NC(=O)O.
What is the InChIKey of [1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is ODLLEDUDESXDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-14(2)12-22(4,26-21(27)28)13-29-19-8-5-16(11-15(19)3)18-9-10-23-20(25-18)24-17-6-7-17/h5,8-11,14,17,26H,6-7,12-13H2,1-4H3,(H,27,28)(H,23,24,25).
What are the key properties of [1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 398.51 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 135284692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).