1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride

C21H25ClN6O — CID 44531003

IUPAC1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1cccc(C2=NCCCN2)c1)Nc1cccc(C2=NCCCN2)c1
InChIInChI=1S/C21H24N6O.ClH/c28-21(26-17-7-1-5-15(13-17)19-22-9-3-10-23-19)27-18-8-2-6-16(14-18)20-24-11-4-12-25-20;/h1-2,5-8,13-14H,3-4,9-12H2,(H,22,23)(H,24,25)(H2,26,27,28);1H
InChIKeyXFIJXMXRNZMJCD-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.23
Rot. Bonds4

About 1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride

1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride (PubChem CID 44531003) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride
PubChem CID44531003
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1cccc(C2=NCCCN2)c1)Nc1cccc(C2=NCCCN2)c1
InChIInChI=1S/C21H24N6O.ClH/c28-21(26-17-7-1-5-15(13-17)19-22-9-3-10-23-19)27-18-8-2-6-16(14-18)20-24-11-4-12-25-20;/h1-2,5-8,13-14H,3-4,9-12H2,(H,22,23)(H,24,25)(H2,26,27,28);1H
InChIKeyXFIJXMXRNZMJCD-UHFFFAOYSA-N
XLogP3.23
TPSA89.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride?
The IUPAC name of 1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride (CID 44531003) is 1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride?
The canonical SMILES for 1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride is Cl.O=C(Nc1cccc(C2=NCCCN2)c1)Nc1cccc(C2=NCCCN2)c1.
What is the InChIKey of 1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride?
The InChIKey is XFIJXMXRNZMJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O.ClH/c28-21(26-17-7-1-5-15(13-17)19-22-9-3-10-23-19)27-18-8-2-6-16(14-18)20-24-11-4-12-25-20;/h1-2,5-8,13-14H,3-4,9-12H2,(H,22,23)(H,24,25)(H2,26,27,28);1H.
What are the key properties of 1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride?
1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride has a molecular weight of 412.93 g/mol, XLogP of 3.23, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea;hydrochloride is sourced from PubChem (CID 44531003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).