1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea

C23H35N7O — CID 166712525

IUPAC1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
SMILESCC1CC(NCCC2NCCN2C)N(C)C(NC(=O)Nc2ccc3ccccc3c2)N1
InChIInChI=1S/C23H35N7O/c1-16-14-21(24-11-10-20-25-12-13-29(20)2)30(3)22(26-16)28-23(31)27-19-9-8-17-6-4-5-7-18(17)15-19/h4-9,15-16,20-22,24-26H,10-14H2,1-3H3,(H2,27,28,31)
InChIKeyMXSUPXDTPXUNDW-UHFFFAOYSA-N
MW425.58 g/mol
LogP1.73
Rot. Bonds6

About 1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea

1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea (PubChem CID 166712525) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
PubChem CID166712525
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
SMILESCC1CC(NCCC2NCCN2C)N(C)C(NC(=O)Nc2ccc3ccccc3c2)N1
InChIInChI=1S/C23H35N7O/c1-16-14-21(24-11-10-20-25-12-13-29(20)2)30(3)22(26-16)28-23(31)27-19-9-8-17-6-4-5-7-18(17)15-19/h4-9,15-16,20-22,24-26H,10-14H2,1-3H3,(H2,27,28,31)
InChIKeyMXSUPXDTPXUNDW-UHFFFAOYSA-N
XLogP1.73
TPSA83.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea (CID 166712525) is 1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea is CC1CC(NCCC2NCCN2C)N(C)C(NC(=O)Nc2ccc3ccccc3c2)N1.
What is the InChIKey of 1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
The InChIKey is MXSUPXDTPXUNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-16-14-21(24-11-10-20-25-12-13-29(20)2)30(3)22(26-16)28-23(31)27-19-9-8-17-6-4-5-7-18(17)15-19/h4-9,15-16,20-22,24-26H,10-14H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea has a molecular weight of 425.58 g/mol, XLogP of 1.73, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 166712525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).