N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide

C26H33N5O3 — CID 18566720

IUPACN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N(CC)CC)n3)cc2)cc1OCC
InChIInChI=1S/C26H33N5O3/c1-6-31(7-2)24-16-18(5)27-26(30-24)29-21-13-11-20(12-14-21)28-25(32)19-10-15-22(33-8-3)23(17-19)34-9-4/h10-17H,6-9H2,1-5H3,(H,28,32)(H,27,29,30)
InChIKeyGGAAKZXCSBHACI-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.42
Rot. Bonds11

About N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide

N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide (PubChem CID 18566720) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide
PubChem CID18566720
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC NameN-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N(CC)CC)n3)cc2)cc1OCC
InChIInChI=1S/C26H33N5O3/c1-6-31(7-2)24-16-18(5)27-26(30-24)29-21-13-11-20(12-14-21)28-25(32)19-10-15-22(33-8-3)23(17-19)34-9-4/h10-17H,6-9H2,1-5H3,(H,28,32)(H,27,29,30)
InChIKeyGGAAKZXCSBHACI-UHFFFAOYSA-N
XLogP5.42
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide (CID 18566720) is N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N(CC)CC)n3)cc2)cc1OCC.
What is the InChIKey of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide?
The InChIKey is GGAAKZXCSBHACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-6-31(7-2)24-16-18(5)27-26(30-24)29-21-13-11-20(12-14-21)28-25(32)19-10-15-22(33-8-3)23(17-19)34-9-4/h10-17H,6-9H2,1-5H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide?
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide has a molecular weight of 463.58 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 18566720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).