1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine

C21H31N7O — CID 142888238

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine
SMILESCc1cc(C)nc(N/C(N)=N/Cc2ccc(OCCCNC3CCNC3)cc2)n1
InChIInChI=1S/C21H31N7O/c1-15-12-16(2)27-21(26-15)28-20(22)25-13-17-4-6-19(7-5-17)29-11-3-9-24-18-8-10-23-14-18/h4-7,12,18,23-24H,3,8-11,13-14H2,1-2H3,(H3,22,25,26,27,28)
InChIKeyZEFZMESSPYZVNA-UHFFFAOYSA-N
MW397.53 g/mol
LogP1.74
Rot. Bonds9

About 1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine

1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine (PubChem CID 142888238) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine
PubChem CID142888238
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine
SMILESCc1cc(C)nc(N/C(N)=N/Cc2ccc(OCCCNC3CCNC3)cc2)n1
InChIInChI=1S/C21H31N7O/c1-15-12-16(2)27-21(26-15)28-20(22)25-13-17-4-6-19(7-5-17)29-11-3-9-24-18-8-10-23-14-18/h4-7,12,18,23-24H,3,8-11,13-14H2,1-2H3,(H3,22,25,26,27,28)
InChIKeyZEFZMESSPYZVNA-UHFFFAOYSA-N
XLogP1.74
TPSA109.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine (CID 142888238) is 1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine is Cc1cc(C)nc(N/C(N)=N/Cc2ccc(OCCCNC3CCNC3)cc2)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine?
The InChIKey is ZEFZMESSPYZVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-15-12-16(2)27-21(26-15)28-20(22)25-13-17-4-6-19(7-5-17)29-11-3-9-24-18-8-10-23-14-18/h4-7,12,18,23-24H,3,8-11,13-14H2,1-2H3,(H3,22,25,26,27,28).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine?
1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine has a molecular weight of 397.53 g/mol, XLogP of 1.74, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-2-[[4-[3-(pyrrolidin-3-ylamino)propoxy]phenyl]methyl]guanidine is sourced from PubChem (CID 142888238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).