5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine

C21H23N5O — CID 175098255

IUPAC5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine
SMILESNc1ncnc(CNC2CCNC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H23N5O/c22-21-20(19(25-14-26-21)13-24-16-10-11-23-12-16)15-6-8-18(9-7-15)27-17-4-2-1-3-5-17/h1-9,14,16,23-24H,10-13H2,(H2,22,25,26)
InChIKeyGGXVBLFEBOIZQC-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.97
Rot. Bonds6

About 5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine

5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine (PubChem CID 175098255) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine
PubChem CID175098255
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine
SMILESNc1ncnc(CNC2CCNC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H23N5O/c22-21-20(19(25-14-26-21)13-24-16-10-11-23-12-16)15-6-8-18(9-7-15)27-17-4-2-1-3-5-17/h1-9,14,16,23-24H,10-13H2,(H2,22,25,26)
InChIKeyGGXVBLFEBOIZQC-UHFFFAOYSA-N
XLogP2.97
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-phenoxyphenyl)-6-[(piperidin-4-ylamino)methyl]pyrimidin-4-amine
CID 155797201
6-[[(1-tert-butylpyrrolidin-3-yl)amino]methyl]-5-(4-phenoxyphenyl)pyrimidin-4-amine
CID 175084934
5-(4-phenoxyphenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 71092816
5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine
CID 71092961
6-methyl-5-(4-phenoxyphenyl)-7-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 90150400
5-(4-phenoxyphenyl)-7-piperidin-3-yl-7H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 59740973
5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine
CID 174725088
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 71093028
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 151327093
1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one
CID 89266684
6-bromo-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857293

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine?
The IUPAC name of 5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine (CID 175098255) is 5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine?
The canonical SMILES for 5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine is Nc1ncnc(CNC2CCNC2)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine?
The InChIKey is GGXVBLFEBOIZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c22-21-20(19(25-14-26-21)13-24-16-10-11-23-12-16)15-6-8-18(9-7-15)27-17-4-2-1-3-5-17/h1-9,14,16,23-24H,10-13H2,(H2,22,25,26).
What are the key properties of 5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine?
5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine has a molecular weight of 361.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine is sourced from PubChem (CID 175098255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).