N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride

C32H33ClN8O3 — CID 136504231

IUPACN-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(/Nc1ccc(-c2ccc(-c3ccc(N/C(=N/[H])c4ncccn4)cc3OC(C)C)o2)c(OC(C)C)c1)c1ncccn1
InChIInChI=1S/C32H32N8O3.ClH/c1-19(2)41-27-17-21(39-29(33)31-35-13-5-14-36-31)7-9-23(27)25-11-12-26(43-25)24-10-8-22(18-28(24)42-20(3)4)40-30(34)32-37-15-6-16-38-32;/h5-20H,1-4H3,(H2,33,39)(H2,34,40);1H
InChIKeyUNMPIDKHIFRATN-UHFFFAOYSA-N
MW613.12 g/mol
LogP7.06
Rot. Bonds10

About N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride

N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride (PubChem CID 136504231) has the molecular formula C32H33ClN8O3 and a molecular weight of 613.12 g/mol. Its IUPAC name is N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride
PubChem CID136504231
Molecular FormulaC32H33ClN8O3
Molecular Weight613.12 g/mol
Exact Mass612.24
IUPAC NameN-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(/Nc1ccc(-c2ccc(-c3ccc(N/C(=N/[H])c4ncccn4)cc3OC(C)C)o2)c(OC(C)C)c1)c1ncccn1
InChIInChI=1S/C32H32N8O3.ClH/c1-19(2)41-27-17-21(39-29(33)31-35-13-5-14-36-31)7-9-23(27)25-11-12-26(43-25)24-10-8-22(18-28(24)42-20(3)4)40-30(34)32-37-15-6-16-38-32;/h5-20H,1-4H3,(H2,33,39)(H2,34,40);1H
InChIKeyUNMPIDKHIFRATN-UHFFFAOYSA-N
XLogP7.06
TPSA154.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.12
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride?
The IUPAC name of N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride (CID 136504231) is N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride.
What is the SMILES notation for N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride?
The canonical SMILES for N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride is Cl.[H]/N=C(/Nc1ccc(-c2ccc(-c3ccc(N/C(=N/[H])c4ncccn4)cc3OC(C)C)o2)c(OC(C)C)c1)c1ncccn1.
What is the InChIKey of N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride?
The InChIKey is UNMPIDKHIFRATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O3.ClH/c1-19(2)41-27-17-21(39-29(33)31-35-13-5-14-36-31)7-9-23(27)25-11-12-26(43-25)24-10-8-22(18-28(24)42-20(3)4)40-30(34)32-37-15-6-16-38-32;/h5-20H,1-4H3,(H2,33,39)(H2,34,40);1H.
What are the key properties of N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride?
N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride has a molecular weight of 613.12 g/mol, XLogP of 7.06, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride is sourced from PubChem (CID 136504231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).