1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine

C19H25Cl2N7 — CID 122461503

IUPAC1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine
SMILESCCN1CCC[C@@H](Nc2cc(C)nc(/N=C(\N)Nc3ccc(Cl)c(Cl)c3)n2)C1
InChIInChI=1S/C19H25Cl2N7/c1-3-28-8-4-5-14(11-28)24-17-9-12(2)23-19(26-17)27-18(22)25-13-6-7-15(20)16(21)10-13/h6-7,9-10,14H,3-5,8,11H2,1-2H3,(H4,22,23,24,25,26,27)/t14-/m1/s1
InChIKeyULEFBGMSKLBBKF-CQSZACIVSA-N
MW422.36 g/mol
LogP4.05
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine

1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine (PubChem CID 122461503) has the molecular formula C19H25Cl2N7 and a molecular weight of 422.36 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine
PubChem CID122461503
Molecular FormulaC19H25Cl2N7
Molecular Weight422.36 g/mol
Exact Mass421.15
IUPAC Name1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine
SMILESCCN1CCC[C@@H](Nc2cc(C)nc(/N=C(\N)Nc3ccc(Cl)c(Cl)c3)n2)C1
InChIInChI=1S/C19H25Cl2N7/c1-3-28-8-4-5-14(11-28)24-17-9-12(2)23-19(26-17)27-18(22)25-13-6-7-15(20)16(21)10-13/h6-7,9-10,14H,3-5,8,11H2,1-2H3,(H4,22,23,24,25,26,27)/t14-/m1/s1
InChIKeyULEFBGMSKLBBKF-CQSZACIVSA-N
XLogP4.05
TPSA91.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine (CID 122461503) is 1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine is CCN1CCC[C@@H](Nc2cc(C)nc(/N=C(\N)Nc3ccc(Cl)c(Cl)c3)n2)C1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine?
The InChIKey is ULEFBGMSKLBBKF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25Cl2N7/c1-3-28-8-4-5-14(11-28)24-17-9-12(2)23-19(26-17)27-18(22)25-13-6-7-15(20)16(21)10-13/h6-7,9-10,14H,3-5,8,11H2,1-2H3,(H4,22,23,24,25,26,27)/t14-/m1/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine?
1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine has a molecular weight of 422.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine is sourced from PubChem (CID 122461503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).