5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

C23H29N5O — CID 11176805

IUPAC5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESCC(C)(C)CNc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIInChI=1S/C23H29N5O/c1-23(2,3)15-26-18-11-9-17(10-12-18)20-19(27-22(25)28-21(20)24)14-29-13-16-7-5-4-6-8-16/h4-12,26H,13-15H2,1-3H3,(H4,24,25,27,28)
InChIKeySDJASAAFMKFISE-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.48
Rot. Bonds7

About 5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine

5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (PubChem CID 11176805) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
PubChem CID11176805
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESCC(C)(C)CNc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIInChI=1S/C23H29N5O/c1-23(2,3)15-26-18-11-9-17(10-12-18)20-19(27-22(25)28-21(20)24)14-29-13-16-7-5-4-6-8-16/h4-12,26H,13-15H2,1-3H3,(H4,24,25,27,28)
InChIKeySDJASAAFMKFISE-UHFFFAOYSA-N
XLogP4.48
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (CID 11176805) is 5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is CC(C)(C)CNc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1.
What is the InChIKey of 5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The InChIKey is SDJASAAFMKFISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-23(2,3)15-26-18-11-9-17(10-12-18)20-19(27-22(25)28-21(20)24)14-29-13-16-7-5-4-6-8-16/h4-12,26H,13-15H2,1-3H3,(H4,24,25,27,28).
What are the key properties of 5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine has a molecular weight of 391.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-dimethylpropylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11176805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).