5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine

C21H23N5O — CID 71092961

IUPAC5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NCC2CCNC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H23N5O/c22-20-19(21(26-14-25-20)24-13-15-10-11-23-12-15)16-6-8-18(9-7-16)27-17-4-2-1-3-5-17/h1-9,14-15,23H,10-13H2,(H3,22,24,25,26)
InChIKeyNVNDMXFKMXPFTH-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.54
Rot. Bonds6

About 5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine

5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 71092961) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine
PubChem CID71092961
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NCC2CCNC2)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H23N5O/c22-20-19(21(26-14-25-20)24-13-15-10-11-23-12-15)16-6-8-18(9-7-16)27-17-4-2-1-3-5-17/h1-9,14-15,23H,10-13H2,(H3,22,24,25,26)
InChIKeyNVNDMXFKMXPFTH-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-phenoxyphenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 71092816
5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine
CID 174725088
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 126625220
(E)-1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86721857
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-en-1-one
CID 71093012
5-(4-phenoxyphenyl)-6-[(pyrrolidin-3-ylamino)methyl]pyrimidin-4-amine
CID 175098255
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092806
5-(4-phenoxyphenyl)-6-[(piperidin-4-ylamino)methyl]pyrimidin-4-amine
CID 155797201
[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 71092874
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 71113572
3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 71093028
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one
CID 71093039

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine (CID 71092961) is 5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine is Nc1ncnc(NCC2CCNC2)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is NVNDMXFKMXPFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c22-20-19(21(26-14-25-20)24-13-15-10-11-23-12-15)16-6-8-18(9-7-16)27-17-4-2-1-3-5-17/h1-9,14-15,23H,10-13H2,(H3,22,24,25,26).
What are the key properties of 5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine?
5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 361.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenoxyphenyl)-4-N-(pyrrolidin-3-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 71092961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).