2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine

C20H27N5 — CID 146252670

IUPAC2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine
SMILESC[C@@H]1CN(Cc2ccc(-c3ncc(N4CCCC4)cn3)cc2)CCN1
InChIInChI=1S/C20H27N5/c1-16-14-24(11-8-21-16)15-17-4-6-18(7-5-17)20-22-12-19(13-23-20)25-9-2-3-10-25/h4-7,12-13,16,21H,2-3,8-11,14-15H2,1H3/t16-/m1/s1
InChIKeyPCMLIAONACNOSQ-MRXNPFEDSA-N
MW337.47 g/mol
LogP2.54
Rot. Bonds4

About 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine

2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine (PubChem CID 146252670) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine
PubChem CID146252670
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine
SMILESC[C@@H]1CN(Cc2ccc(-c3ncc(N4CCCC4)cn3)cc2)CCN1
InChIInChI=1S/C20H27N5/c1-16-14-24(11-8-21-16)15-17-4-6-18(7-5-17)20-22-12-19(13-23-20)25-9-2-3-10-25/h4-7,12-13,16,21H,2-3,8-11,14-15H2,1H3/t16-/m1/s1
InChIKeyPCMLIAONACNOSQ-MRXNPFEDSA-N
XLogP2.54
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-benzyl-3-methylpiperazine;ethane
CID 166543639
(3S)-3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperazine
CID 95449204
(3S)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 66524664
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502
(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-methylpiperazine
CID 120615750
(3S)-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylpiperazine
CID 103885713
2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-5-pyrrolidin-1-ylpyrazine
CID 146252770
3-methyl-1-(pyridin-3-ylmethyl)piperazine
CID 64832187
ethane;3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 177060331
1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane
CID 65491766
(3S)-3-methyl-1-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 103885638

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine (CID 146252670) is 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine is C[C@@H]1CN(Cc2ccc(-c3ncc(N4CCCC4)cn3)cc2)CCN1.
What is the InChIKey of 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine?
The InChIKey is PCMLIAONACNOSQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N5/c1-16-14-24(11-8-21-16)15-17-4-6-18(7-5-17)20-22-12-19(13-23-20)25-9-2-3-10-25/h4-7,12-13,16,21H,2-3,8-11,14-15H2,1H3/t16-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine?
2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine has a molecular weight of 337.47 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 146252670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).