6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine

C22H33N5O — CID 175473014

IUPAC6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine
SMILESCCC[C@@H](C)Nc1cc(Cc2ccc(CN3CCCC3)cc2OC)nc(N)n1
InChIInChI=1S/C22H33N5O/c1-4-7-16(2)24-21-14-19(25-22(23)26-21)13-18-9-8-17(12-20(18)28-3)15-27-10-5-6-11-27/h8-9,12,14,16H,4-7,10-11,13,15H2,1-3H3,(H3,23,24,25,26)/t16-/m1/s1
InChIKeyDMLRAUBIACHXFF-MRXNPFEDSA-N
MW383.54 g/mol
LogP3.85
Rot. Bonds9

About 6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine

6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine (PubChem CID 175473014) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine
PubChem CID175473014
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine
SMILESCCC[C@@H](C)Nc1cc(Cc2ccc(CN3CCCC3)cc2OC)nc(N)n1
InChIInChI=1S/C22H33N5O/c1-4-7-16(2)24-21-14-19(25-22(23)26-21)13-18-9-8-17(12-20(18)28-3)15-27-10-5-6-11-27/h8-9,12,14,16H,4-7,10-11,13,15H2,1-3H3,(H3,23,24,25,26)/t16-/m1/s1
InChIKeyDMLRAUBIACHXFF-MRXNPFEDSA-N
XLogP3.85
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one
CID 169192921
(2R)-2-[[2-amino-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-yl]amino]pentan-1-ol
CID 175472988
2-[[4-[[2-amino-6-[[(2R)-pentan-2-yl]amino]pyrimidin-4-yl]methyl]phenyl]methyl]-2-azaspiro[3.3]heptan-6-one
CID 175944125
6-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4-N-pentan-2-ylpyrimidine-2,4-diamine
CID 175473006
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
1-[1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]piperidin-4-yl]ethanol
CID 106835613
7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 146331882
[2-methoxy-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 106785252
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
5-[[4-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl]-4-chloropyrrolo[3,2-d]pyrimidin-2-amine
CID 175219968
N-[[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 84745879
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8721129

Frequently Asked Questions

What is the IUPAC name of 6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine (CID 175473014) is 6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine is CCC[C@@H](C)Nc1cc(Cc2ccc(CN3CCCC3)cc2OC)nc(N)n1.
What is the InChIKey of 6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine?
The InChIKey is DMLRAUBIACHXFF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H33N5O/c1-4-7-16(2)24-21-14-19(25-22(23)26-21)13-18-9-8-17(12-20(18)28-3)15-27-10-5-6-11-27/h8-9,12,14,16H,4-7,10-11,13,15H2,1-3H3,(H3,23,24,25,26)/t16-/m1/s1.
What are the key properties of 6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine?
6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine has a molecular weight of 383.54 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-[(2R)-pentan-2-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 175473014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).